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Chemical ID: 5921144

CCC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3c(ccs3)C)C(=O)C4CC4

Chemical ID:

5921144

Name [?]:

N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-methylbutyl)cyclopropanecarboxamide

SMILES [?]:

CCC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3c(ccs3)C)C(=O)C4CC4

InChi [?]:

InChI=1/C25H32N2O4S/c1-4-17(2)12-27(25(29)20-6-7-20)15-24(28)26(14-23-18(3)9-10-32-23)13-19-5-8-21-22(11-19)31-16-30-21/h5,8-11,17,20H,4,6-7,12-16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,4,27,2,13,31,32,14,24,25,17,5,11,21,7,19,3,23,12,30,15,16,22,8,28,10,6,9,29,20,18,26/E:(6,7)/rA:32cCCCCCNCCONCCCCCCCOCOCCCCCSCCOCCC/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;s21;d22;s23;d24;s22s25;s23;s6;d28;s28;s30;s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₂N₂O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9502
Area:	675.382
Solvation:	-4.93436
Coulombic:	-50.6289

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	456.599
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.4
LogP (Chemaxon):	4.05

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