ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5914967

CCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)c3ccccc3F

Chemical ID:

5914967

Name [?]:

N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-2-fluoro-N-propyl-benzamide

SMILES [?]:

CCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)c3ccccc3F

InChi [?]:

InChI=1/C27H31FN2O4S/c1-4-14-30(27(32)22-9-5-6-10-23(22)28)19-26(31)29(18-21-8-7-16-35-21)15-13-20-11-12-24(33-2)25(17-20)34-3/h5-12,16-17H,4,13-15,18-19H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,20,18,2,31,32,24,23,30,33,12,13,10,3,9,25,16,21,5,11,22,29,34,14,15,6,27,35,8,4,7,28,19,17,26/rA:35nCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;s21;d22;s23;d24;s22s25;s4;d27;s27;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁FN₂O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	9.81858
Area:	739.912
Solvation:	-8.67923
Coulombic:	-52.5873

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	498.611
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.03
LogP (Chemaxon):	4.03

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value