[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate

C41H56N4O4S — CID 170407467

About [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate

[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate (PubChem CID 170407467) has the molecular formula C41H56N4O4S and a molecular weight of 700.99 g/mol. Its IUPAC name is [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate
• PubChem CID: 170407467
• Molecular Formula: C41H56N4O4S
• Molecular Weight: 700.99 g/mol
• Exact Mass: 700.40
• IUPAC Name: [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CCC(C)CC4)CC3)c3cc(-c4cnc(C(C)(C)C)s4)ccn3)CC2)cc1C
• InChI: InChI=1S/C41H56N4O4S/c1-27-18-21-44(22-19-27)40(47)49-34-14-11-31(12-15-34)38(46)45(37-24-33(17-20-42-37)36-25-43-39(50-36)41(3,4)5)26-29-7-9-30(10-8-29)32-13-16-35(48-6)28(2)23-32/h13,16-17,20,23-25,27,29-31,34H,7-12,14-15,18-19,21-22,26H2,1-6H3
• InChIKey: VMPRJTYBOPSCBV-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 84.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.99
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate?

The IUPAC name of [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate (CID 170407467) is [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate.

What is the SMILES notation for [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate?

The canonical SMILES for [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CCC(C)CC4)CC3)c3cc(-c4cnc(C(C)(C)C)s4)ccn3)CC2)cc1C.

What is the InChIKey of [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate?

The InChIKey is VMPRJTYBOPSCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N4O4S/c1-27-18-21-44(22-19-27)40(47)49-34-14-11-31(12-15-34)38(46)45(37-24-33(17-20-42-37)36-25-43-39(50-36)41(3,4)5)26-29-7-9-30(10-8-29)32-13-16-35(48-6)28(2)23-32/h13,16-17,20,23-25,27,29-31,34H,7-12,14-15,18-19,21-22,26H2,1-6H3.

What are the key properties of [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate?

[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate has a molecular weight of 700.99 g/mol, XLogP of 9.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 170407467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).