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

C29H38N6O2S — CID 11512144

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCCCC5)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C29H38N6O2S/c30-15-16-31-27(37)29(13-3-1-4-14-29)33-26(36)23-9-7-22(8-10-23)25-21-38-28(32-25)35-19-11-24(12-20-35)34-17-5-2-6-18-34/h7-10,21,24H,1-6,11-14,16-20H2,(H,31,37)(H,33,36)
InChIKeyFSOSJHXWNDUEFL-UHFFFAOYSA-N
MW534.73 g/mol
LogP4.34
Rot. Bonds7

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

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 11512144) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide
PubChem CID11512144
Molecular FormulaC29H38N6O2S
Molecular Weight534.73 g/mol
Exact Mass534.28
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCCCC5)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C29H38N6O2S/c30-15-16-31-27(37)29(13-3-1-4-14-29)33-26(36)23-9-7-22(8-10-23)25-21-38-28(32-25)35-19-11-24(12-20-35)34-17-5-2-6-18-34/h7-10,21,24H,1-6,11-14,16-20H2,(H,31,37)(H,33,36)
InChIKeyFSOSJHXWNDUEFL-UHFFFAOYSA-N
XLogP4.34
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 54.34
H-Bond Donors ≤ 52
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-[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
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 11677886

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 11512144) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide is N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCCCC5)CC4)n3)cc2)CCCCC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide?
The InChIKey is FSOSJHXWNDUEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2S/c30-15-16-31-27(37)29(13-3-1-4-14-29)33-26(36)23-9-7-22(8-10-23)25-21-38-28(32-25)35-19-11-24(12-20-35)34-17-5-2-6-18-34/h7-10,21,24H,1-6,11-14,16-20H2,(H,31,37)(H,33,36).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 534.73 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 11512144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).