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Chemical ID: 5920868

Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC=C)C(=O)c4ccc(cc4)OC

Chemical ID:

5920868

Name [?]:

N-allyl-N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-4-methoxy-benzamide

SMILES [?]:

Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC=C)C(=O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C27H28N2O5S/c1-4-12-28(27(31)21-6-8-22(32-3)9-7-21)17-26(30)29(16-25-19(2)11-13-35-25)15-20-5-10-23-24(14-20)34-18-33-23/h4-11,13-14H,1,12,15-18H2,2-3H3

InChi Info:

AuxInfo=1/0/N:25,1,35,24,11,29,33,30,32,12,3,23,4,15,9,7,21,17,2,10,28,31,13,14,6,19,26,22,8,20,27,34,18,16,5/E:(6,7)(8,9)/rA:35nCCCCSCCNCCCCCCCOCOCOCNCCCCOCCCCCCOC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;d24;s22;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3221
Area:	712.518
Solvation:	-6.49083
Coulombic:	-60.1639

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	492.588
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.8
LogP (Chemaxon):	3.97

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