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Chemical ID: 3855569

Cc1c(sc2c1C(=NCC(=O)N2CC(=O)N3CCCCC3)c4ccc(cc4)Cl)C

Chemical ID:

3855569

Name [?]:

6-(4-chlorophenyl)-8,9-dimethyl-2-(1-piperidylcarbonylmethyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3-one

SMILES [?]:

Cc1c(sc2c1C(=NCC(=O)N2CC(=O)N3CCCCC3)c4ccc(cc4)Cl)C

InChi [?]:

InChI=1/C22H24ClN3O2S/c1-14-15(2)29-22-20(14)21(16-6-8-17(23)9-7-16)24-12-18(27)26(22)13-19(28)25-10-4-3-5-11-25/h6-9H,3-5,10-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,19,18,20,23,27,24,26,17,21,9,13,2,3,22,25,10,14,6,7,5,28,8,16,12,11,15,4/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCCCSCCCNCCONCCONCCCCCCCCCCCClC/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;s9;d10;s5s10;s12;s13;d14;s14;s16;s17;s18;s19;s16s20;s7;s22;d23;s24;d25;d22s26;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄ClN₃O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.864
Area:	617.271
Solvation:	-3.56784
Coulombic:	-39.8004

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	429.964
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.44
LogP (Chemaxon):	2.96

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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