4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane

C38H51N3O2S — CID 142431180

About 4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane

4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane (PubChem CID 142431180) has the molecular formula C38H51N3O2S and a molecular weight of 613.91 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane.

Molecular Properties

• Compound Name: 4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane
• PubChem CID: 142431180
• Molecular Formula: C38H51N3O2S
• Molecular Weight: 613.91 g/mol
• Exact Mass: 613.37
• IUPAC Name: 4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane
• SMILES: CC.CN(C(=O)C1CCC(CC#N)CC1)c1cccc(-c2cnc(C3CC3)s2)c1.COc1ccc(C2CCCCC2)cc1C
• InChI: InChI=1S/C22H25N3OS.C14H20O.C2H6/c1-25(22(26)17-7-5-15(6-8-17)11-12-23)19-4-2-3-18(13-19)20-14-24-21(27-20)16-9-10-16;1-11-10-13(8-9-14(11)15-2)12-6-4-3-5-7-12;1-2/h2-4,13-17H,5-11H2,1H3;8-10,12H,3-7H2,1-2H3;1-2H3
• InChIKey: XXRYAHHFXMWDKO-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 66.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.91
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane?

The IUPAC name of 4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane (CID 142431180) is 4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane.

What is the SMILES notation for 4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane?

The canonical SMILES for 4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane is CC.CN(C(=O)C1CCC(CC#N)CC1)c1cccc(-c2cnc(C3CC3)s2)c1.COc1ccc(C2CCCCC2)cc1C.

What is the InChIKey of 4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane?

The InChIKey is XXRYAHHFXMWDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS.C14H20O.C2H6/c1-25(22(26)17-7-5-15(6-8-17)11-12-23)19-4-2-3-18(13-19)20-14-24-21(27-20)16-9-10-16;1-11-10-13(8-9-14(11)15-2)12-6-4-3-5-7-12;1-2/h2-4,13-17H,5-11H2,1H3;8-10,12H,3-7H2,1-2H3;1-2H3.

What are the key properties of 4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane?

4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane has a molecular weight of 613.91 g/mol, XLogP of 10.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane is sourced from PubChem (CID 142431180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).