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Chemical ID: 3887491

Cc1ccc(cc1)C2=NCC(=O)N(c3c2c(c(s3)C)C)CC(=O)NC4CCCCC4

Chemical ID:

3887491

Name [?]:

N-cyclohexyl-2-[8,9-dimethyl-3-oxo-6-(p-tolyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-2-yl]-acetamide

SMILES [?]:

Cc1ccc(cc1)C2=NCC(=O)N(c3c2c(c(s3)C)C)CC(=O)NC4CCCCC4

InChi [?]:

InChI=1/C24H29N3O2S/c1-15-9-11-18(12-10-15)23-22-16(2)17(3)30-24(22)27(21(29)13-25-23)14-20(28)26-19-7-5-4-6-8-19/h9-12,19H,4-8,13-14H2,1-3H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,20,19,28,27,29,26,30,3,7,4,6,10,21,2,16,17,5,25,22,11,15,8,14,9,24,13,23,12,18/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCCCCCNCCONCCCCSCCCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s11;s13;s8d14;s15;d16;s14s17;s17;s16;s13;s21;d22;s22;s24;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₃O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3052
Area:	630.289
Solvation:	-3.45198
Coulombic:	-44.8132

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	423.572
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.08
LogP (Chemaxon):	3.52

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

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

Chemical Mix	Source	External ID	Descriptor	Value