(3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide

C29H31F2N3O4S — CID 11992352

About (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide

(3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (PubChem CID 11992352) has the molecular formula C29H31F2N3O4S and a molecular weight of 555.65 g/mol. Its IUPAC name is (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
• PubChem CID: 11992352
• Molecular Formula: C29H31F2N3O4S
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.20
• IUPAC Name: (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
• SMILES: COCCCN1C(=O)C(F)(F)Oc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3csc4ccccc34)C3CC3)cc21
• InChI: InChI=1S/C29H31F2N3O4S/c1-37-14-4-13-33-24-15-19(9-10-25(24)38-29(30,31)28(33)36)34(18-7-8-18)27(35)22-16-32-12-11-20(22)23-17-39-26-6-3-2-5-21(23)26/h2-3,5-6,9-10,15,17-18,20,22,32H,4,7-8,11-14,16H2,1H3/t20-,22-/m0/s1
• InChIKey: IZVOTYKUQMRKKM-UNMCSNQZSA-N
• XLogP: 5.14
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (CID 11992352) is (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is COCCCN1C(=O)C(F)(F)Oc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3csc4ccccc34)C3CC3)cc21.

What is the InChIKey of (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The InChIKey is IZVOTYKUQMRKKM-UNMCSNQZSA-N. The full InChI is InChI=1S/C29H31F2N3O4S/c1-37-14-4-13-33-24-15-19(9-10-25(24)38-29(30,31)28(33)36)34(18-7-8-18)27(35)22-16-32-12-11-20(22)23-17-39-26-6-3-2-5-21(23)26/h2-3,5-6,9-10,15,17-18,20,22,32H,4,7-8,11-14,16H2,1H3/t20-,22-/m0/s1.

What are the key properties of (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

(3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 11992352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).