[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

C18H27N3OS — CID 52529685

About [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 52529685) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
• PubChem CID: 52529685
• Molecular Formula: C18H27N3OS
• Molecular Weight: 333.50 g/mol
• Exact Mass: 333.19
• IUPAC Name: [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
• SMILES: CC(C)=C[C@H]1[C@H](C(=O)N2CCCN(c3nccs3)CC2)C1(C)C
• InChI: InChI=1S/C18H27N3OS/c1-13(2)12-14-15(18(14,3)4)16(22)20-7-5-8-21(10-9-20)17-19-6-11-23-17/h6,11-12,14-15H,5,7-10H2,1-4H3/t14-,15+/m0/s1
• InChIKey: GHFHTLZCYFFOEQ-LSDHHAIUSA-N
• XLogP: 3.42
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.50
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?

The IUPAC name of [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (CID 52529685) is [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?

The canonical SMILES for [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is CC(C)=C[C@H]1[C@H](C(=O)N2CCCN(c3nccs3)CC2)C1(C)C.

What is the InChIKey of [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?

The InChIKey is GHFHTLZCYFFOEQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-13(2)12-14-15(18(14,3)4)16(22)20-7-5-8-21(10-9-20)17-19-6-11-23-17/h6,11-12,14-15H,5,7-10H2,1-4H3/t14-,15+/m0/s1.

What are the key properties of [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?

[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 333.50 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 52529685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).