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

C23H27N5O3S — CID 10161284

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIInChI=1S/C23H27N5O3S/c24-10-11-25-21(30)23(8-2-1-3-9-23)27-20(29)18-6-4-17(5-7-18)19-16-32-22(26-19)28-12-14-31-15-13-28/h4-7,16H,1-3,8-9,11-15H2,(H,25,30)(H,27,29)
InChIKeyTYJLGELUBBAGKK-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.72
Rot. Bonds6

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

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)benzamide (PubChem CID 10161284) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)benzamide
PubChem CID10161284
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIInChI=1S/C23H27N5O3S/c24-10-11-25-21(30)23(8-2-1-3-9-23)27-20(29)18-6-4-17(5-7-18)19-16-32-22(26-19)28-12-14-31-15-13-28/h4-7,16H,1-3,8-9,11-15H2,(H,25,30)(H,27,29)
InChIKeyTYJLGELUBBAGKK-UHFFFAOYSA-N
XLogP2.72
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.72
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-morpholin-4-yl-1,3-thiazol-4-yl)benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)benzamide (CID 10161284) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)benzamide is N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)benzamide?
The InChIKey is TYJLGELUBBAGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c24-10-11-25-21(30)23(8-2-1-3-9-23)27-20(29)18-6-4-17(5-7-18)19-16-32-22(26-19)28-12-14-31-15-13-28/h4-7,16H,1-3,8-9,11-15H2,(H,25,30)(H,27,29).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)benzamide has a molecular weight of 453.57 g/mol, XLogP of 2.72, 6 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-morpholin-4-yl-1,3-thiazol-4-yl)benzamide is sourced from PubChem (CID 10161284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).