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Chemical ID: 6227170

CCCCOc1ccc(cc1)C(=O)Nc2c3c(nn2c4ccc(c(c4)C)C)CSC3

Chemical ID:

6227170

Name [?]:

4-butoxy-N-[7-(3,4-dimethylphenyl)-3-thia-6,7-diazabicyclo[3.3.0]octa-5,8-dien-8-yl]-benzamide

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)Nc2c3c(nn2c4ccc(c(c4)C)C)CSC3

InChi [?]:

InChI=1/C24H27N3O2S/c1-4-5-12-29-20-10-7-18(8-11-20)24(28)25-23-21-14-30-15-22(21)26-27(23)19-9-6-16(2)17(3)13-19/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,27,26,2,3,22,8,10,21,7,11,4,25,30,28,23,24,9,20,6,16,17,15,12,14,18,19,13,5,29/E:(7,8)(10,11)/rA:30nCCCCOCCCCCCCONCCCNNCCCCCCCCCSC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s24;s23;s17;s28;s16s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1431
Area:	667.754
Solvation:	-3.5507
Coulombic:	-36.191

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	421.556
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.76
LogP (Chemaxon):	5.17

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