1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one

C24H34ClN5O3S — CID 122508992

About 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 122508992) has the molecular formula C24H34ClN5O3S and a molecular weight of 508.09 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 122508992
• Molecular Formula: C24H34ClN5O3S
• Molecular Weight: 508.09 g/mol
• Exact Mass: 507.21
• IUPAC Name: 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
• SMILES: CC(C)(C)C(=O)n1nc(C2CCN(C(=O)CN3CCOCC3)CC2)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C24H34ClN5O3S/c1-24(2,3)23(32)30-21(26-15-18-4-5-20(25)34-18)14-19(27-30)17-6-8-29(9-7-17)22(31)16-28-10-12-33-13-11-28/h4-5,14,17,26H,6-13,15-16H2,1-3H3
• InChIKey: MPWIUZKLFJYJFY-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.09
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one (CID 122508992) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1nc(C2CCN(C(=O)CN3CCOCC3)CC2)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is MPWIUZKLFJYJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN5O3S/c1-24(2,3)23(32)30-21(26-15-18-4-5-20(25)34-18)14-19(27-30)17-6-8-29(9-7-17)22(31)16-28-10-12-33-13-11-28/h4-5,14,17,26H,6-13,15-16H2,1-3H3.

What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 508.09 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 122508992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).