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

C28H36N6O3S — CID 11663810

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCOCC5)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C28H36N6O3S/c29-12-13-30-26(36)28(10-2-1-3-11-28)32-25(35)22-6-4-21(5-7-22)24-20-38-27(31-24)34-14-8-23(9-15-34)33-16-18-37-19-17-33/h4-7,20,23H,1-3,8-11,13-19H2,(H,30,36)(H,32,35)
InChIKeyNNYYRAYHKLIOCA-UHFFFAOYSA-N
MW536.70 g/mol
LogP3.18
Rot. Bonds7

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

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 11663810) has the molecular formula C28H36N6O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide
PubChem CID11663810
Molecular FormulaC28H36N6O3S
Molecular Weight536.70 g/mol
Exact Mass536.26
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCOCC5)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C28H36N6O3S/c29-12-13-30-26(36)28(10-2-1-3-11-28)32-25(35)22-6-4-21(5-7-22)24-20-38-27(31-24)34-14-8-23(9-15-34)33-16-18-37-19-17-33/h4-7,20,23H,1-3,8-11,13-19H2,(H,30,36)(H,32,35)
InChIKeyNNYYRAYHKLIOCA-UHFFFAOYSA-N
XLogP3.18
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
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-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 11677886
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 11684874
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide
CID 11705688

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 11663810) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide is N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCOCC5)CC4)n3)cc2)CCCCC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide?
The InChIKey is NNYYRAYHKLIOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3S/c29-12-13-30-26(36)28(10-2-1-3-11-28)32-25(35)22-6-4-21(5-7-22)24-20-38-27(31-24)34-14-8-23(9-15-34)33-16-18-37-19-17-33/h4-7,20,23H,1-3,8-11,13-19H2,(H,30,36)(H,32,35).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 536.70 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 11663810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).