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Chemical ID: 6024197

Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CCCOC)C(=O)C(C)(C)C

Chemical ID:

6024197

Name [?]:

N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-methoxypropyl)-2,2-dimethyl-propanamide

SMILES [?]:

Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CCCOC)C(=O)C(C)(C)C

InChi [?]:

InChI=1/C27H40N2O5S/c1-20-12-16-35-24(20)18-28(14-11-21-9-10-22(33-6)23(17-21)34-7)25(30)19-29(13-8-15-32-5)26(31)27(2,3)4/h9-10,12,16-17H,8,11,13-15,18-19H2,1-7H3

InChi Info:

AuxInfo=1/0/N:1,33,34,35,29,20,18,26,12,13,10,3,25,9,27,4,16,7,23,2,11,14,15,6,21,30,32,8,24,22,31,28,19,17,5/E:(2,3,4)/rA:35nCCCCSCCNCCCCCCCCOCOCCOCNCCCOCCOCCCC/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;s28;s24;d30;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₄₀N₂O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	10.373
Area:	767.613
Solvation:	-8.81736
Coulombic:	-55.0036

Bond Count [?]

All:	36
Single:	29
Double:	7
Rotors:	16
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	504.683
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.43
LogP (Chemaxon):	3.56

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