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

C24H29N5O3S — CID 11612451

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(CN4CCOCC4)n3)cc2)CCCCC1
InChIInChI=1S/C24H29N5O3S/c25-10-11-26-23(31)24(8-2-1-3-9-24)28-22(30)19-6-4-18(5-7-19)20-17-33-21(27-20)16-29-12-14-32-15-13-29/h4-7,17H,1-3,8-9,11-16H2,(H,26,31)(H,28,30)
InChIKeyDSANAVRTRJWZMT-UHFFFAOYSA-N
MW467.60 g/mol
LogP2.71
Rot. Bonds7

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

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]benzamide (PubChem CID 11612451) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]benzamide
PubChem CID11612451
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(CN4CCOCC4)n3)cc2)CCCCC1
InChIInChI=1S/C24H29N5O3S/c25-10-11-26-23(31)24(8-2-1-3-9-24)28-22(30)19-6-4-18(5-7-19)20-17-33-21(27-20)16-29-12-14-32-15-13-29/h4-7,17H,1-3,8-9,11-16H2,(H,26,31)(H,28,30)
InChIKeyDSANAVRTRJWZMT-UHFFFAOYSA-N
XLogP2.71
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 52.71
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-ylmethyl)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]benzamide (CID 11612451) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]benzamide is N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(CN4CCOCC4)n3)cc2)CCCCC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]benzamide?
The InChIKey is DSANAVRTRJWZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c25-10-11-26-23(31)24(8-2-1-3-9-24)28-22(30)19-6-4-18(5-7-19)20-17-33-21(27-20)16-29-12-14-32-15-13-29/h4-7,17H,1-3,8-9,11-16H2,(H,26,31)(H,28,30).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 467.60 g/mol, XLogP of 2.71, 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-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 11612451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).