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

C24H29N5O3S — CID 11605163

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(OC4CCNCC4)n3)cc2)CCCCC1
InChIInChI=1S/C24H29N5O3S/c25-12-15-27-22(31)24(10-2-1-3-11-24)29-21(30)18-6-4-17(5-7-18)20-16-33-23(28-20)32-19-8-13-26-14-9-19/h4-7,16,19,26H,1-3,8-11,13-15H2,(H,27,31)(H,29,30)
InChIKeyRIWBIUXHGXVNEZ-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.01
Rot. Bonds7

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

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide (PubChem CID 11605163) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide
PubChem CID11605163
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(OC4CCNCC4)n3)cc2)CCCCC1
InChIInChI=1S/C24H29N5O3S/c25-12-15-27-22(31)24(10-2-1-3-11-24)29-21(30)18-6-4-17(5-7-18)20-16-33-23(28-20)32-19-8-13-26-14-9-19/h4-7,16,19,26H,1-3,8-11,13-15H2,(H,27,31)(H,29,30)
InChIKeyRIWBIUXHGXVNEZ-UHFFFAOYSA-N
XLogP3.01
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.01
H-Bond Donors ≤ 53
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-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide (CID 11605163) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide is N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(OC4CCNCC4)n3)cc2)CCCCC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide?
The InChIKey is RIWBIUXHGXVNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c25-12-15-27-22(31)24(10-2-1-3-11-24)29-21(30)18-6-4-17(5-7-18)20-16-33-23(28-20)32-19-8-13-26-14-9-19/h4-7,16,19,26H,1-3,8-11,13-15H2,(H,27,31)(H,29,30).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide has a molecular weight of 467.60 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-piperidin-4-yloxy-1,3-thiazol-4-yl)benzamide is sourced from PubChem (CID 11605163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).