[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate

C26H32N4O4S — CID 69364453

About [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate

[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate (PubChem CID 69364453) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate
• PubChem CID: 69364453
• Molecular Formula: C26H32N4O4S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.21
• IUPAC Name: [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate
• SMILES: CC1CCC(C(=O)N(c2nn(-c3ccc(CCc4cscn4)cc3)cc2OC(=O)O)C(C)C)CC1
• InChI: InChI=1S/C26H32N4O4S/c1-17(2)30(25(31)20-9-4-18(3)5-10-20)24-23(34-26(32)33)14-29(28-24)22-12-7-19(8-13-22)6-11-21-15-35-16-27-21/h7-8,12-18,20H,4-6,9-11H2,1-3H3,(H,32,33)
• InChIKey: MWZDCJRQZBWQPR-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate?

The IUPAC name of [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate (CID 69364453) is [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate.

What is the SMILES notation for [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate?

The canonical SMILES for [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate is CC1CCC(C(=O)N(c2nn(-c3ccc(CCc4cscn4)cc3)cc2OC(=O)O)C(C)C)CC1.

What is the InChIKey of [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate?

The InChIKey is MWZDCJRQZBWQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-17(2)30(25(31)20-9-4-18(3)5-10-20)24-23(34-26(32)33)14-29(28-24)22-12-7-19(8-13-22)6-11-21-15-35-16-27-21/h7-8,12-18,20H,4-6,9-11H2,1-3H3,(H,32,33).

What are the key properties of [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate?

[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 496.63 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[2-(1,3-thiazol-4-yl)ethyl]phenyl]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 69364453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).