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Chemical ID: 6031097

CC(C)CCNC(=O)c1csc(n1)CN(CCc2ccc(c(c2)OC)OC)Cc3ccc4c(c3)OCO4

Chemical ID:

6031097

Name [?]:

2-[[benzo[1,3]dioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-isopentyl-thiazole-4-carboxamide

SMILES [?]:

CC(C)CCNC(=O)c1csc(n1)CN(CCc2ccc(c(c2)OC)OC)Cc3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C28H35N3O5S/c1-19(2)9-11-29-28(32)22-17-37-27(30-22)16-31(15-21-6-8-24-26(14-21)36-18-35-24)12-10-20-5-7-23(33-3)25(13-20)34-4/h5-8,13-14,17,19H,9-12,15-16,18H2,1-4H3,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,3,27,25,19,30,20,31,4,17,5,16,23,34,28,14,10,36,2,18,29,9,21,32,22,33,12,7,6,13,15,8,26,24,37,35,11/E:(1,2)/rA:37cCCCCCNCOCCSCNCNCCCCCCCCOCOCCCCCCCCOCO/rB:s1;s2;s2;s4;s5;s6;d7;s7;d9;s10;s11;s9d12;s12;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s15;s28;s29;d30;s31;d32;d29s33;s33;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₅N₃O₅S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.9257
Area:	825.984
Solvation:	-7.7239
Coulombic:	-65.3324

Bond Count [?]

All:	40
Single:	31
Double:	9
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	525.661
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.46
LogP (Chemaxon):	4.36

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value