N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide

C27H23N5O3S — CID 55837855

About N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide

N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide (PubChem CID 55837855) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 55837855
• Molecular Formula: C27H23N5O3S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.15
• IUPAC Name: N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide
• SMILES: O=C(NC(Cc1ccccc1)C(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1cccs1
• InChI: InChI=1S/C27H23N5O3S/c33-25(22(17-19-8-2-1-3-9-19)29-26(34)23-12-7-15-36-23)28-21-11-6-10-20(16-21)18-32-27(35)31-14-5-4-13-24(31)30-32/h1-16,22H,17-18H2,(H,28,33)(H,29,34)
• InChIKey: GLFVUGUHATZTFO-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 97.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide (CID 55837855) is N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide is O=C(NC(Cc1ccccc1)C(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1cccs1.

What is the InChIKey of N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The InChIKey is GLFVUGUHATZTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c33-25(22(17-19-8-2-1-3-9-19)29-26(34)23-12-7-15-36-23)28-21-11-6-10-20(16-21)18-32-27(35)31-14-5-4-13-24(31)30-32/h1-16,22H,17-18H2,(H,28,33)(H,29,34).

What are the key properties of N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide?

N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-oxo-1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]-3-phenylpropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55837855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).