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

C25H32N6O2S — CID 11705688

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide
SMILESCN1CCN(Cc2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIInChI=1S/C25H32N6O2S/c1-30-13-15-31(16-14-30)17-22-28-21(18-34-22)19-5-7-20(8-6-19)23(32)29-25(9-3-2-4-10-25)24(33)27-12-11-26/h5-8,18H,2-4,9-10,12-17H2,1H3,(H,27,33)(H,29,32)
InChIKeyOYYJAIPWPYGTGB-UHFFFAOYSA-N
MW480.64 g/mol
LogP2.63
Rot. Bonds7

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

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide (PubChem CID 11705688) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide
PubChem CID11705688
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide
SMILESCN1CCN(Cc2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIInChI=1S/C25H32N6O2S/c1-30-13-15-31(16-14-30)17-22-28-21(18-34-22)19-5-7-20(8-6-19)23(32)29-25(9-3-2-4-10-25)24(33)27-12-11-26/h5-8,18H,2-4,9-10,12-17H2,1H3,(H,27,33)(H,29,32)
InChIKeyOYYJAIPWPYGTGB-UHFFFAOYSA-N
XLogP2.63
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 52.63
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-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide (CID 11705688) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide is CN1CCN(Cc2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide?
The InChIKey is OYYJAIPWPYGTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-30-13-15-31(16-14-30)17-22-28-21(18-34-22)19-5-7-20(8-6-19)23(32)29-25(9-3-2-4-10-25)24(33)27-12-11-26/h5-8,18H,2-4,9-10,12-17H2,1H3,(H,27,33)(H,29,32).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 480.64 g/mol, XLogP of 2.63, 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-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 11705688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).