4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

C30H32F2N2OS2 — CID 19881077

About 4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 19881077) has the molecular formula C30H32F2N2OS2 and a molecular weight of 538.73 g/mol. Its IUPAC name is 4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
• PubChem CID: 19881077
• Molecular Formula: C30H32F2N2OS2
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.19
• IUPAC Name: 4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
• SMILES: Cc1cc2c(s1)SCCN(CCCCN1CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2=O
• InChI: InChI=1S/C30H32F2N2OS2/c1-21-20-27-29(35)34(18-19-36-30(27)37-21)15-3-2-14-33-16-12-24(13-17-33)28(22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h4-11,20H,2-3,12-19H2,1H3
• InChIKey: JLZIEIVVSSCZGC-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 23.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?

The IUPAC name of 4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (CID 19881077) is 4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

What is the SMILES notation for 4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?

The canonical SMILES for 4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is Cc1cc2c(s1)SCCN(CCCCN1CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2=O.

What is the InChIKey of 4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?

The InChIKey is JLZIEIVVSSCZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2OS2/c1-21-20-27-29(35)34(18-19-36-30(27)37-21)15-3-2-14-33-16-12-24(13-17-33)28(22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h4-11,20H,2-3,12-19H2,1H3.

What are the key properties of 4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?

4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one has a molecular weight of 538.73 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is sourced from PubChem (CID 19881077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).