[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate

C35H39N3O5S — CID 164710968

About [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate

[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate (PubChem CID 164710968) has the molecular formula C35H39N3O5S and a molecular weight of 613.78 g/mol. Its IUPAC name is [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate
• PubChem CID: 164710968
• Molecular Formula: C35H39N3O5S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.26
• IUPAC Name: [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)O)CC3)c3cccc(-c4cnc(C5CC5)s4)c3)CC2)cc1C#N
• InChI: InChI=1S/C35H39N3O5S/c1-42-31-16-13-26(17-28(31)19-36)23-7-5-22(6-8-23)21-38(34(39)25-11-14-30(15-12-25)43-35(40)41)29-4-2-3-27(18-29)32-20-37-33(44-32)24-9-10-24/h2-4,13,16-18,20,22-25,30H,5-12,14-15,21H2,1H3,(H,40,41)
• InChIKey: GTAQCCTVBSTVJI-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 112.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate?

The IUPAC name of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate (CID 164710968) is [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate.

What is the SMILES notation for [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate?

The canonical SMILES for [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)O)CC3)c3cccc(-c4cnc(C5CC5)s4)c3)CC2)cc1C#N.

What is the InChIKey of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate?

The InChIKey is GTAQCCTVBSTVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O5S/c1-42-31-16-13-26(17-28(31)19-36)23-7-5-22(6-8-23)21-38(34(39)25-11-14-30(15-12-25)43-35(40)41)29-4-2-3-27(18-29)32-20-37-33(44-32)24-9-10-24/h2-4,13,16-18,20,22-25,30H,5-12,14-15,21H2,1H3,(H,40,41).

What are the key properties of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate?

[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate has a molecular weight of 613.78 g/mol, XLogP of 8.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate is sourced from PubChem (CID 164710968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).