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

C25H30N4O5S — CID 69365568

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

[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]pyrazol-4-yl] hydrogen carbonate (PubChem CID 69365568) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]pyrazol-4-yl] hydrogen carbonate
• PubChem CID: 69365568
• Molecular Formula: C25H30N4O5S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.19
• IUPAC Name: [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]pyrazol-4-yl] hydrogen carbonate
• SMILES: CC1CCC(C(=O)N(c2nn(-c3ccc(OCc4cscn4)cc3)cc2OC(=O)O)C(C)C)CC1
• InChI: InChI=1S/C25H30N4O5S/c1-16(2)29(24(30)18-6-4-17(3)5-7-18)23-22(34-25(31)32)12-28(27-23)20-8-10-21(11-9-20)33-13-19-14-35-15-26-19/h8-12,14-18H,4-7,13H2,1-3H3,(H,31,32)
• InChIKey: AATHJSBVEDXYQJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]pyrazol-4-yl] hydrogen carbonate (CID 69365568) is [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]pyrazol-4-yl] hydrogen carbonate.

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

The canonical SMILES for [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]pyrazol-4-yl] hydrogen carbonate is CC1CCC(C(=O)N(c2nn(-c3ccc(OCc4cscn4)cc3)cc2OC(=O)O)C(C)C)CC1.

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

The InChIKey is AATHJSBVEDXYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-16(2)29(24(30)18-6-4-17(3)5-7-18)23-22(34-25(31)32)12-28(27-23)20-8-10-21(11-9-20)33-13-19-14-35-15-26-19/h8-12,14-18H,4-7,13H2,1-3H3,(H,31,32).

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

[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 498.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 69365568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).