5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide

C25H26ClFN4O2S — CID 20887805

About 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide

5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide (PubChem CID 20887805) has the molecular formula C25H26ClFN4O2S and a molecular weight of 501.03 g/mol. Its IUPAC name is 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
• PubChem CID: 20887805
• Molecular Formula: C25H26ClFN4O2S
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.14
• IUPAC Name: 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
• SMILES: O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccc(N2CCOc3ccc(Cl)cc32)s1
• InChI: InChI=1S/C25H26ClFN4O2S/c26-18-5-6-22-21(17-18)31(15-16-33-22)24-8-7-23(34-24)25(32)28-9-10-29-11-13-30(14-12-29)20-4-2-1-3-19(20)27/h1-8,17H,9-16H2,(H,28,32)
• InChIKey: FBEQRCWFIXPAJG-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide?

The IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide (CID 20887805) is 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide?

The canonical SMILES for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide is O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccc(N2CCOc3ccc(Cl)cc32)s1.

What is the InChIKey of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide?

The InChIKey is FBEQRCWFIXPAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2S/c26-18-5-6-22-21(17-18)31(15-16-33-22)24-8-7-23(34-24)25(32)28-9-10-29-11-13-30(14-12-29)20-4-2-1-3-19(20)27/h1-8,17H,9-16H2,(H,28,32).

What are the key properties of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide?

5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 501.03 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 20887805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).