N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide

C25H22N4O5S — CID 172784376

About N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide

N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide (PubChem CID 172784376) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide
• PubChem CID: 172784376
• Molecular Formula: C25H22N4O5S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.13
• IUPAC Name: N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2cc(Cc3cscn3)ccn2)COc2ccc(C#CC3(O)COC3)cc21
• InChI: InChI=1S/C25H22N4O5S/c1-29-21-10-16(4-6-25(32)13-33-14-25)2-3-22(21)34-11-20(24(29)31)28-23(30)19-9-17(5-7-26-19)8-18-12-35-15-27-18/h2-3,5,7,9-10,12,15,20,32H,8,11,13-14H2,1H3,(H,28,30)/t20-/m0/s1
• InChIKey: ORMDECNSBNZASG-FQEVSTJZSA-N
• XLogP: 1.40
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide?

The IUPAC name of N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide (CID 172784376) is N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Cc3cscn3)ccn2)COc2ccc(C#CC3(O)COC3)cc21.

What is the InChIKey of N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide?

The InChIKey is ORMDECNSBNZASG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-29-21-10-16(4-6-25(32)13-33-14-25)2-3-22(21)34-11-20(24(29)31)28-23(30)19-9-17(5-7-26-19)8-18-12-35-15-27-18/h2-3,5,7,9-10,12,15,20,32H,8,11,13-14H2,1H3,(H,28,30)/t20-/m0/s1.

What are the key properties of N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide?

N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 172784376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).