3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide

C17H23N3OS — CID 159222013

IUPAC3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide
SMILESCC1(C(=O)Nc2ncc(C3CCCCC3)s2)CC(CC#N)C1
InChIInChI=1S/C17H23N3OS/c1-17(9-12(10-17)7-8-18)15(21)20-16-19-11-14(22-16)13-5-3-2-4-6-13/h11-13H,2-7,9-10H2,1H3,(H,19,20,21)
InChIKeyKRUSJHBUJGYCSY-UHFFFAOYSA-N
MW317.46 g/mol
LogP4.46
Rot. Bonds4

About 3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide

3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide (PubChem CID 159222013) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide
PubChem CID159222013
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide
SMILESCC1(C(=O)Nc2ncc(C3CCCCC3)s2)CC(CC#N)C1
InChIInChI=1S/C17H23N3OS/c1-17(9-12(10-17)7-8-18)15(21)20-16-19-11-14(22-16)13-5-3-2-4-6-13/h11-13H,2-7,9-10H2,1H3,(H,19,20,21)
InChIKeyKRUSJHBUJGYCSY-UHFFFAOYSA-N
XLogP4.46
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide?
The IUPAC name of 3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide (CID 159222013) is 3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide?
The canonical SMILES for 3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide is CC1(C(=O)Nc2ncc(C3CCCCC3)s2)CC(CC#N)C1.
What is the InChIKey of 3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide?
The InChIKey is KRUSJHBUJGYCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-17(9-12(10-17)7-8-18)15(21)20-16-19-11-14(22-16)13-5-3-2-4-6-13/h11-13H,2-7,9-10H2,1H3,(H,19,20,21).
What are the key properties of 3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide?
3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)-1-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 159222013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).