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Chemical ID: 6210460

c1cc(sc1)CN(C2CCCCC2)C(=S)NCC(=O)NCc3ccc4c(c3)OCO4

Chemical ID:

6210460

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-2-(cyclohexyl-(2-thienylmethyl)thiocarbamoyl)amino-acetamide

SMILES [?]:

c1cc(sc1)CN(C2CCCCC2)C(=S)NCC(=O)NCc3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C22H27N3O3S2/c26-21(23-12-16-8-9-19-20(11-16)28-15-27-19)13-24-22(29)25(14-18-7-4-10-30-18)17-5-2-1-3-6-17/h4,7-11,17H,1-3,5-6,12-15H2,(H,23,26)(H,24,29)

InChi Info:

AuxInfo=1/1/N:11,10,12,1,9,13,2,23,24,5,27,21,17,6,29,22,8,3,25,26,18,14,20,16,7,19,30,28,15,4/E:(2,3)(5,6)/rA:30nCCCSCCNCCCCCCCSNCCONCCCCCCCOCO/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;s10;s11;s8s12;s7;d14;s14;s16;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇N₃O₃S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7227
Area:	668.996
Solvation:	-4.00224
Coulombic:	-59.3583

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	445.6
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.93
LogP (Chemaxon):	3.33

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value