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

C25H31N5O2S — CID 11655672

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide
SMILESCN1CCC(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIInChI=1S/C25H31N5O2S/c1-30-15-9-20(10-16-30)23-28-21(17-33-23)18-5-7-19(8-6-18)22(31)29-25(11-3-2-4-12-25)24(32)27-14-13-26/h5-8,17,20H,2-4,9-12,14-16H2,1H3,(H,27,32)(H,29,31)
InChIKeyLMNJIWUQNVZFKE-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.69
Rot. Bonds6

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

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 11655672) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide
PubChem CID11655672
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide
SMILESCN1CCC(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIInChI=1S/C25H31N5O2S/c1-30-15-9-20(10-16-30)23-28-21(17-33-23)18-5-7-19(8-6-18)22(31)29-25(11-3-2-4-12-25)24(32)27-14-13-26/h5-8,17,20H,2-4,9-12,14-16H2,1H3,(H,27,32)(H,29,31)
InChIKeyLMNJIWUQNVZFKE-UHFFFAOYSA-N
XLogP3.69
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
4-(2-methylthiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
CID 73504380
4-(2-{[(Propylsulfonyl)amino]methyl}-1,3-Thiazol-4-Yl)-N-(3,3,3-Trifluoropropyl)benzamide
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(R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide
CID 9891030
[4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]propyl]phenyl]phosphonic acid
CID 49764183
2-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 7119106
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 16032033
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide (CID 11655672) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide is CN1CCC(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide?
The InChIKey is LMNJIWUQNVZFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-30-15-9-20(10-16-30)23-28-21(17-33-23)18-5-7-19(8-6-18)22(31)29-25(11-3-2-4-12-25)24(32)27-14-13-26/h5-8,17,20H,2-4,9-12,14-16H2,1H3,(H,27,32)(H,29,31).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 465.62 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 11655672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).