2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide

C31H32ClN5O3S2 — CID 123843292

IUPAC2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)C2CCCCC2c2nc(-c3cncc(Cl)c3)sc2-c2ccc(N3CCS(=O)(=O)C4(CC4)C3)cc2)CC1
InChIInChI=1S/C31H32ClN5O3S2/c32-22-15-21(16-34-17-22)29-35-26(24-3-1-2-4-25(24)28(38)36-30(18-33)9-10-30)27(41-29)20-5-7-23(8-6-20)37-13-14-42(39,40)31(19-37)11-12-31/h5-8,15-17,24-25H,1-4,9-14,19H2,(H,36,38)
InChIKeyIILCASRFRMJLKP-UHFFFAOYSA-N
MW622.22 g/mol
LogP5.74
Rot. Bonds6

About 2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide

2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide (PubChem CID 123843292) has the molecular formula C31H32ClN5O3S2 and a molecular weight of 622.22 g/mol. Its IUPAC name is 2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
PubChem CID123843292
Molecular FormulaC31H32ClN5O3S2
Molecular Weight622.22 g/mol
Exact Mass621.16
IUPAC Name2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)C2CCCCC2c2nc(-c3cncc(Cl)c3)sc2-c2ccc(N3CCS(=O)(=O)C4(CC4)C3)cc2)CC1
InChIInChI=1S/C31H32ClN5O3S2/c32-22-15-21(16-34-17-22)29-35-26(24-3-1-2-4-25(24)28(38)36-30(18-33)9-10-30)27(41-29)20-5-7-23(8-6-20)37-13-14-42(39,40)31(19-37)11-12-31/h5-8,15-17,24-25H,1-4,9-14,19H2,(H,36,38)
InChIKeyIILCASRFRMJLKP-UHFFFAOYSA-N
XLogP5.74
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.22
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

(1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide
CID 118008914
N-(1-cyanocyclopropyl)-2-[2-(3-cyanophenyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 140735278
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009156
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118008819
N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 123204545
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009213
(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
CID 118008928
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009025
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 126602956
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009205
trans-(1R,2R)-2-[2-(tert-butylamino)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
CID 118009145
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118016946

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?
The IUPAC name of 2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide (CID 123843292) is 2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide is N#CC1(NC(=O)C2CCCCC2c2nc(-c3cncc(Cl)c3)sc2-c2ccc(N3CCS(=O)(=O)C4(CC4)C3)cc2)CC1.
What is the InChIKey of 2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?
The InChIKey is IILCASRFRMJLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O3S2/c32-22-15-21(16-34-17-22)29-35-26(24-3-1-2-4-25(24)28(38)36-30(18-33)9-10-30)27(41-29)20-5-7-23(8-6-20)37-13-14-42(39,40)31(19-37)11-12-31/h5-8,15-17,24-25H,1-4,9-14,19H2,(H,36,38).
What are the key properties of 2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?
2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide has a molecular weight of 622.22 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 123843292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).