3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one

C30H42F2N4OS2 — CID 91506679

About 3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one

3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 91506679) has the molecular formula C30H42F2N4OS2 and a molecular weight of 576.82 g/mol. Its IUPAC name is 3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 91506679
• Molecular Formula: C30H42F2N4OS2
• Molecular Weight: 576.82 g/mol
• Exact Mass: 576.28
• IUPAC Name: 3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one
• SMILES: CC(C)(C)C1=CCC=C(N2CCN(CCC(=O)N3CCCN(c4ccc(SC(F)(F)S)cc4)CC3)CC2)C=C1
• InChI: InChI=1S/C30H42F2N4OS2/c1-29(2,3)24-6-4-7-25(9-8-24)35-20-18-33(19-21-35)17-14-28(37)36-16-5-15-34(22-23-36)26-10-12-27(13-11-26)39-30(31,32)38/h6-13,38H,4-5,14-23H2,1-3H3
• InChIKey: YRXLKPQJQVPGKO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 30.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one?

The IUPAC name of 3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one (CID 91506679) is 3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one.

What is the SMILES notation for 3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one?

The canonical SMILES for 3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one is CC(C)(C)C1=CCC=C(N2CCN(CCC(=O)N3CCCN(c4ccc(SC(F)(F)S)cc4)CC3)CC2)C=C1.

What is the InChIKey of 3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one?

The InChIKey is YRXLKPQJQVPGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N4OS2/c1-29(2,3)24-6-4-7-25(9-8-24)35-20-18-33(19-21-35)17-14-28(37)36-16-5-15-34(22-23-36)26-10-12-27(13-11-26)39-30(31,32)38/h6-13,38H,4-5,14-23H2,1-3H3.

What are the key properties of 3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one?

3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 576.82 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-tert-butylcyclohepta-1,4,6-trien-1-yl)piperazin-1-yl]-1-[4-[4-[difluoro(sulfanyl)methyl]sulfanylphenyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 91506679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).