1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one

C22H18ClF3N4O3S2 — CID 56948078

About 1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one

1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one (PubChem CID 56948078) has the molecular formula C22H18ClF3N4O3S2 and a molecular weight of 542.99 g/mol. Its IUPAC name is 1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one
• PubChem CID: 56948078
• Molecular Formula: C22H18ClF3N4O3S2
• Molecular Weight: 542.99 g/mol
• Exact Mass: 542.05
• IUPAC Name: 1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one
• SMILES: O=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CC(N2CCC(=O)N(C(=O)c3nccs3)CC2)C1
• InChI: InChI=1S/C22H18ClF3N4O3S2/c23-17-14-2-1-12(22(24,25)26)9-15(14)35-18(17)20(32)29-10-13(11-29)28-5-3-16(31)30(7-6-28)21(33)19-27-4-8-34-19/h1-2,4,8-9,13H,3,5-7,10-11H2
• InChIKey: LXYWCKBGYSTVJU-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 73.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.99
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one?

The IUPAC name of 1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one (CID 56948078) is 1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one.

What is the SMILES notation for 1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one?

The canonical SMILES for 1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one is O=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CC(N2CCC(=O)N(C(=O)c3nccs3)CC2)C1.

What is the InChIKey of 1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one?

The InChIKey is LXYWCKBGYSTVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3S2/c23-17-14-2-1-12(22(24,25)26)9-15(14)35-18(17)20(32)29-10-13(11-29)28-5-3-16(31)30(7-6-28)21(33)19-27-4-8-34-19/h1-2,4,8-9,13H,3,5-7,10-11H2.

What are the key properties of 1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one?

1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one has a molecular weight of 542.99 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56948078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).