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Chemical ID: 6024271

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

Chemical ID:

6024271

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C25H34N2O4S/c1-7-12-27(25(29)18(2)3)17-24(28)26(16-23-19(4)11-14-32-23)13-10-20-8-9-21(30-5)22(15-20)31-6/h7-9,11,14-15,18H,1,10,12-13,16-17H2,2-6H3

InChi Info:

AuxInfo=1/0/N:27,31,32,1,20,18,26,12,13,10,3,25,9,4,16,7,23,30,2,11,14,15,6,21,28,8,24,22,29,19,17,5/E:(2,3)/rA:32nCCCCSCCNCCCCCCCCOCOCCOCNCCCCOCCC/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;d26;s24;d28;s28;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₄N₂O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.82326
Area:	685.884
Solvation:	-7.32385
Coulombic:	-48.5453

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	14
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	458.615
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.67
LogP (Chemaxon):	3.74

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