N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide

C27H36N6O2S — CID 11684874

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide
SMILESCC(C)NC1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIInChI=1S/C27H36N6O2S/c1-19(2)30-22-10-16-33(17-11-22)26-31-23(18-36-26)20-6-8-21(9-7-20)24(34)32-27(12-4-3-5-13-27)25(35)29-15-14-28/h6-9,18-19,22,30H,3-5,10-13,15-17H2,1-2H3,(H,29,35)(H,32,34)
InChIKeyDJQPLIQJUMFMDU-UHFFFAOYSA-N
MW508.69 g/mol
LogP3.85
Rot. Bonds8

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 11684874) has the molecular formula C27H36N6O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide
PubChem CID11684874
Molecular FormulaC27H36N6O2S
Molecular Weight508.69 g/mol
Exact Mass508.26
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide
SMILESCC(C)NC1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIInChI=1S/C27H36N6O2S/c1-19(2)30-22-10-16-33(17-11-22)26-31-23(18-36-26)20-6-8-21(9-7-20)24(34)32-27(12-4-3-5-13-27)25(35)29-15-14-28/h6-9,18-19,22,30H,3-5,10-13,15-17H2,1-2H3,(H,29,35)(H,32,34)
InChIKeyDJQPLIQJUMFMDU-UHFFFAOYSA-N
XLogP3.85
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

L 006235
CID 9912381
N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-[2-(morpholin-4-yl)-1,3-thiazol-4-yl]benzamide
CID 10161284
(2S)-2-[(1-methylpiperidin-2-yl)formamido]-8-oxo-N-(4-phenyl-1,3-thiazol-2-yl)nonanamide
CID 16036765
(R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide
CID 9891030
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 11512144
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 11533114
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 11533910
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[methyl-(4-methylpiperazin-1-yl)amino]-1,3-thiazol-4-yl]benzamide
CID 11547772
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide
CID 11605163
4-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
CID 11613136
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide
CID 11641509
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 11663810

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide (CID 11684874) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide is CC(C)NC1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide?
The InChIKey is DJQPLIQJUMFMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2S/c1-19(2)30-22-10-16-33(17-11-22)26-31-23(18-36-26)20-6-8-21(9-7-20)24(34)32-27(12-4-3-5-13-27)25(35)29-15-14-28/h6-9,18-19,22,30H,3-5,10-13,15-17H2,1-2H3,(H,29,35)(H,32,34).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 508.69 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 11684874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).