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Chemical ID: 6023753

CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)C=Cc3ccccc3

Chemical ID:

6023753

Name [?]:

N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-3-phenyl-N-sec-butyl-prop-2-enamide

SMILES [?]:

CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)C=Cc3ccccc3

InChi [?]:

InChI=1/C27H29FN2O2S/c1-3-21(2)30(26(31)16-13-22-8-5-4-6-9-22)20-27(32)29(19-25-10-7-17-33-25)18-23-11-14-24(28)15-12-23/h4-17,21H,3,18-20H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,4,2,31,30,32,21,29,33,20,12,16,27,13,15,26,22,10,18,6,3,28,11,14,19,24,7,17,9,5,25,8,23/E:(5,6)(8,9)(11,12)(14,15)/rA:33cCCCCNCCONCCCCCCCFCCCCCSCOCCCCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s5;d24;s24;w26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₉FN₂O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8424
Area:	654.922
Solvation:	-4.53061
Coulombic:	-40.8966

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	464.596
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.04
LogP (Chemaxon):	5.28

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value