N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

C28H32FN5O4S — CID 70870035

About N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 70870035) has the molecular formula C28H32FN5O4S and a molecular weight of 553.66 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 70870035
• Molecular Formula: C28H32FN5O4S
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• SMILES: CO[C@H]1CCN(c2nc(C(=O)Nc3ccc(CN4CCOc5ccccc54)cc3C(=O)NCCCF)cs2)C1
• InChI: InChI=1S/C28H32FN5O4S/c1-37-20-9-12-34(17-20)28-32-23(18-39-28)27(36)31-22-8-7-19(15-21(22)26(35)30-11-4-10-29)16-33-13-14-38-25-6-3-2-5-24(25)33/h2-3,5-8,15,18,20H,4,9-14,16-17H2,1H3,(H,30,35)(H,31,36)/t20-/m0/s1
• InChIKey: DFFSINBNTVSUBB-FQEVSTJZSA-N
• XLogP: 4.11
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (CID 70870035) is N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is CO[C@H]1CCN(c2nc(C(=O)Nc3ccc(CN4CCOc5ccccc54)cc3C(=O)NCCCF)cs2)C1.

What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is DFFSINBNTVSUBB-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H32FN5O4S/c1-37-20-9-12-34(17-20)28-32-23(18-39-28)27(36)31-22-8-7-19(15-21(22)26(35)30-11-4-10-29)16-33-13-14-38-25-6-3-2-5-24(25)33/h2-3,5-8,15,18,20H,4,9-14,16-17H2,1H3,(H,30,35)(H,31,36)/t20-/m0/s1.

What are the key properties of N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?

N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70870035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).