[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone

C25H29N3O2S2 — CID 30952784

About [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone

[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone (PubChem CID 30952784) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
• PubChem CID: 30952784
• Molecular Formula: C25H29N3O2S2
• Molecular Weight: 467.66 g/mol
• Exact Mass: 467.17
• IUPAC Name: [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
• SMILES: COc1ccc(CN2CCCN(C(=O)c3ccc(CSc4nc(C)cs4)cc3)CC2)cc1
• InChI: InChI=1S/C25H29N3O2S2/c1-19-17-31-25(26-19)32-18-21-4-8-22(9-5-21)24(29)28-13-3-12-27(14-15-28)16-20-6-10-23(30-2)11-7-20/h4-11,17H,3,12-16,18H2,1-2H3
• InChIKey: GWERLLWRZORYRU-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone?

The IUPAC name of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone (CID 30952784) is [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone.

What is the SMILES notation for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone?

The canonical SMILES for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone is COc1ccc(CN2CCCN(C(=O)c3ccc(CSc4nc(C)cs4)cc3)CC2)cc1.

What is the InChIKey of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone?

The InChIKey is GWERLLWRZORYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-19-17-31-25(26-19)32-18-21-4-8-22(9-5-21)24(29)28-13-3-12-27(14-15-28)16-20-6-10-23(30-2)11-7-20/h4-11,17H,3,12-16,18H2,1-2H3.

What are the key properties of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone?

[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone has a molecular weight of 467.66 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 30952784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).