ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5920961

Cc1ccc(s1)CN(Cc2ccc(cc2)F)C(=O)CN(C3CC3)C(=O)c4cccs4

Chemical ID:

5920961

Name [?]:

N-cyclopropyl-N-[[(4-fluorophenyl)methyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]thiophene-2-carboxamide

SMILES [?]:

Cc1ccc(s1)CN(Cc2ccc(cc2)F)C(=O)CN(C3CC3)C(=O)c4cccs4

InChi [?]:

InChI=1/C23H23FN2O2S2/c1-16-4-11-20(30-16)14-25(13-17-5-7-18(24)8-6-17)22(27)15-26(19-9-10-19)23(28)21-3-2-12-29-21/h2-8,11-12,19H,9-10,13-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,28,27,3,11,15,12,14,22,23,4,29,9,7,19,2,10,13,21,5,26,17,24,16,8,20,18,25,30,6/E:(5,6)(7,8)(9,10)/rA:30nCCCCCSCNCCCCCCCFCOCNCCCCOCCCCS/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s21s22;s20;d24;s24;d26;s27;d28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃FN₂O₂S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9951
Area:	608.571
Solvation:	-4.21912
Coulombic:	-40.0762

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	442.571
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.95
LogP (Chemaxon):	3.28

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