[2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate

C37H47N3O5S — CID 164710963

About [2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate

[2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate (PubChem CID 164710963) has the molecular formula C37H47N3O5S and a molecular weight of 645.87 g/mol. Its IUPAC name is [2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate.

Molecular Properties

• Compound Name: [2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate
• PubChem CID: 164710963
• Molecular Formula: C37H47N3O5S
• Molecular Weight: 645.87 g/mol
• Exact Mass: 645.32
• IUPAC Name: [2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(C(O)COC(N)=O)CC3)c3cccc(-c4cnc(C5CC5)s4)c3)CC2)cc1C
• InChI: InChI=1S/C37H47N3O5S/c1-23-18-29(16-17-33(23)44-2)25-8-6-24(7-9-25)21-40(36(42)28-14-10-26(11-15-28)32(41)22-45-37(38)43)31-5-3-4-30(19-31)34-20-39-35(46-34)27-12-13-27/h3-5,16-20,24-28,32,41H,6-15,21-22H2,1-2H3,(H2,38,43)
• InChIKey: SXEFYIZAAYJARU-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.87
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate?

The IUPAC name of [2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate (CID 164710963) is [2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate.

What is the SMILES notation for [2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate?

The canonical SMILES for [2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate is COc1ccc(C2CCC(CN(C(=O)C3CCC(C(O)COC(N)=O)CC3)c3cccc(-c4cnc(C5CC5)s4)c3)CC2)cc1C.

What is the InChIKey of [2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate?

The InChIKey is SXEFYIZAAYJARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O5S/c1-23-18-29(16-17-33(23)44-2)25-8-6-24(7-9-25)21-40(36(42)28-14-10-26(11-15-28)32(41)22-45-37(38)43)31-5-3-4-30(19-31)34-20-39-35(46-34)27-12-13-27/h3-5,16-20,24-28,32,41H,6-15,21-22H2,1-2H3,(H2,38,43).

What are the key properties of [2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate?

[2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate has a molecular weight of 645.87 g/mol, XLogP of 7.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate is sourced from PubChem (CID 164710963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).