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Chemical ID: 6024109

Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CCOC)C(=O)C3CCCC3

Chemical ID:

6024109

Name [?]:

N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-methoxyethyl)cyclopentanecarboxamide

SMILES [?]:

Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CCOC)C(=O)C3CCCC3

InChi [?]:

InChI=1/C27H38N2O5S/c1-20-12-16-35-25(20)18-28(13-11-21-9-10-23(33-3)24(17-21)34-4)26(30)19-29(14-15-32-2)27(31)22-7-5-6-8-22/h9-10,12,16-17,22H,5-8,11,13-15,18-19H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,28,20,18,33,34,32,35,12,13,10,3,9,25,26,4,16,7,23,2,11,31,14,15,6,21,29,8,24,22,30,27,19,17,5/E:(5,6)(7,8)/rA:35nCCCCSCCNCCCCCCCCOCOCCOCNCCOCCOCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;d21;s21;s23;s24;s25;s26;s27;s24;d29;s29;s31;s32;s33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₈N₂O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	8.77034
Area:	729.956
Solvation:	-9.47857
Coulombic:	-53.5009

Bond Count [?]

All:	37
Single:	30
Double:	7
Rotors:	15
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	502.667
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.67
LogP (Chemaxon):	3.13

Name Annotations

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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