N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide

C27H23Cl2N5O2S — CID 91542066

About N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide

N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide (PubChem CID 91542066) has the molecular formula C27H23Cl2N5O2S and a molecular weight of 552.49 g/mol. Its IUPAC name is N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide
• PubChem CID: 91542066
• Molecular Formula: C27H23Cl2N5O2S
• Molecular Weight: 552.49 g/mol
• Exact Mass: 551.09
• IUPAC Name: N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide
• SMILES: O=C(NC1CCN(c2ccnc(Cl)c2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
• InChI: InChI=1S/C27H23Cl2N5O2S/c28-25-15-20(7-10-30-25)33-11-8-18(9-12-33)31-27(35)22-13-17-3-1-2-4-21(17)34(22)16-19-14-23(36-32-19)24-5-6-26(29)37-24/h1-7,10,13-15,18H,8-9,11-12,16H2,(H,31,35)
• InChIKey: NAJFMGMXJZXBNY-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide?

The IUPAC name of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide (CID 91542066) is N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide.

What is the SMILES notation for N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide?

The canonical SMILES for N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide is O=C(NC1CCN(c2ccnc(Cl)c2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1.

What is the InChIKey of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide?

The InChIKey is NAJFMGMXJZXBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O2S/c28-25-15-20(7-10-30-25)33-11-8-18(9-12-33)31-27(35)22-13-17-3-1-2-4-21(17)34(22)16-19-14-23(36-32-19)24-5-6-26(29)37-24/h1-7,10,13-15,18H,8-9,11-12,16H2,(H,31,35).

What are the key properties of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide?

N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide has a molecular weight of 552.49 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide is sourced from PubChem (CID 91542066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).