4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

C30H21N5O4S — CID 176771661

About 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771661) has the molecular formula C30H21N5O4S and a molecular weight of 547.60 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176771661
• Molecular Formula: C30H21N5O4S
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.13
• IUPAC Name: 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccsn2)cc2nnc(C(=O)c3ccc4ccccc4c3)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H21N5O4S/c1-17(18-6-9-20(10-7-18)30(38)39)31-29(37)25-15-23(24-12-13-40-34-24)16-26-32-33-28(35(25)26)27(36)22-11-8-19-4-2-3-5-21(19)14-22/h2-17H,1H3,(H,31,37)(H,38,39)/t17-/m0/s1
• InChIKey: HUVREFDUOMIMQH-KRWDZBQOSA-N
• XLogP: 5.43
• TPSA: 126.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (CID 176771661) is 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccsn2)cc2nnc(C(=O)c3ccc4ccccc4c3)n12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is HUVREFDUOMIMQH-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H21N5O4S/c1-17(18-6-9-20(10-7-18)30(38)39)31-29(37)25-15-23(24-12-13-40-34-24)16-26-32-33-28(35(25)26)27(36)22-11-8-19-4-2-3-5-21(19)14-22/h2-17H,1H3,(H,31,37)(H,38,39)/t17-/m0/s1.

What are the key properties of 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 547.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).