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

C28H38N6O2S — CID 11699298

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide
SMILESCC(C)N(C)C1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIInChI=1S/C28H38N6O2S/c1-20(2)33(3)23-11-17-34(18-12-23)27-31-24(19-37-27)21-7-9-22(10-8-21)25(35)32-28(13-5-4-6-14-28)26(36)30-16-15-29/h7-10,19-20,23H,4-6,11-14,16-18H2,1-3H3,(H,30,36)(H,32,35)
InChIKeyKAHVCOQMJMDMDN-UHFFFAOYSA-N
MW522.72 g/mol
LogP4.19
Rot. Bonds8

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

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 11699298) has the molecular formula C28H38N6O2S and a molecular weight of 522.72 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide
PubChem CID11699298
Molecular FormulaC28H38N6O2S
Molecular Weight522.72 g/mol
Exact Mass522.28
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide
SMILESCC(C)N(C)C1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIInChI=1S/C28H38N6O2S/c1-20(2)33(3)23-11-17-34(18-12-23)27-31-24(19-37-27)21-7-9-22(10-8-21)25(35)32-28(13-5-4-6-14-28)26(36)30-16-15-29/h7-10,19-20,23H,4-6,11-14,16-18H2,1-3H3,(H,30,36)(H,32,35)
InChIKeyKAHVCOQMJMDMDN-UHFFFAOYSA-N
XLogP4.19
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.72
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide (CID 11699298) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide is CC(C)N(C)C1CCN(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-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide?
The InChIKey is KAHVCOQMJMDMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2S/c1-20(2)33(3)23-11-17-34(18-12-23)27-31-24(19-37-27)21-7-9-22(10-8-21)25(35)32-28(13-5-4-6-14-28)26(36)30-16-15-29/h7-10,19-20,23H,4-6,11-14,16-18H2,1-3H3,(H,30,36)(H,32,35).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 522.72 g/mol, XLogP of 4.19, 8 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-[methyl(propan-2-yl)amino]piperidin-1-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 11699298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).