4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile

C25H31N3OS — CID 158012645

IUPAC4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile
SMILESCc1nc(C2CCCCC2C(=O)CCC#N)c(-c2ccc(N3CCCCC3)cc2)s1
InChIInChI=1S/C25H31N3OS/c1-18-27-24(22-9-4-3-8-21(22)23(29)10-7-15-26)25(30-18)19-11-13-20(14-12-19)28-16-5-2-6-17-28/h11-14,21-22H,2-10,16-17H2,1H3
InChIKeyFFBUXJHHKRUUEL-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.26
Rot. Bonds6

About 4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile

4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile (PubChem CID 158012645) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is 4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile
PubChem CID158012645
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile
SMILESCc1nc(C2CCCCC2C(=O)CCC#N)c(-c2ccc(N3CCCCC3)cc2)s1
InChIInChI=1S/C25H31N3OS/c1-18-27-24(22-9-4-3-8-21(22)23(29)10-7-15-26)25(30-18)19-11-13-20(14-12-19)28-16-5-2-6-17-28/h11-14,21-22H,2-10,16-17H2,1H3
InChIKeyFFBUXJHHKRUUEL-UHFFFAOYSA-N
XLogP6.26
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118016946
N-(cyanomethyl)-2-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009240
cis-(2R,5S)-N-(cyanomethyl)-5-fluoro-2-[5-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 144828123
(2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile
CID 161293926
cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
CID 166839714
1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-pyrimidin-2-yl-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 158951275
1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 159884000
1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(3-fluorophenyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 159809166
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
N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 123679485
2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile
CID 146716341
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile?
The IUPAC name of 4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile (CID 158012645) is 4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile.
What is the SMILES notation for 4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile?
The canonical SMILES for 4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile is Cc1nc(C2CCCCC2C(=O)CCC#N)c(-c2ccc(N3CCCCC3)cc2)s1.
What is the InChIKey of 4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile?
The InChIKey is FFBUXJHHKRUUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-18-27-24(22-9-4-3-8-21(22)23(29)10-7-15-26)25(30-18)19-11-13-20(14-12-19)28-16-5-2-6-17-28/h11-14,21-22H,2-10,16-17H2,1H3.
What are the key properties of 4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile?
4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile has a molecular weight of 421.61 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methyl-5-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]cyclohexyl]-4-oxobutanenitrile is sourced from PubChem (CID 158012645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).