(4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone

C25H35N5O2S — CID 42482418

About (4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone

(4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone (PubChem CID 42482418) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone
• PubChem CID: 42482418
• Molecular Formula: C25H35N5O2S
• Molecular Weight: 469.66 g/mol
• Exact Mass: 469.25
• IUPAC Name: (4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone
• SMILES: C=CCOc1ccccc1CN1C[C@H](Sc2nccn2C)C[C@H]1C(=O)N1CCCN(C)CC1
• InChI: InChI=1S/C25H35N5O2S/c1-4-16-32-23-9-6-5-8-20(23)18-30-19-21(33-25-26-10-13-28(25)3)17-22(30)24(31)29-12-7-11-27(2)14-15-29/h4-6,8-10,13,21-22H,1,7,11-12,14-19H2,2-3H3/t21-,22+/m1/s1
• InChIKey: ROTKVCFJOARZRG-YADHBBJMSA-N
• XLogP: 2.88
• TPSA: 53.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.66
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone?

The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone (CID 42482418) is (4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone.

What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone?

The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone is C=CCOc1ccccc1CN1C[C@H](Sc2nccn2C)C[C@H]1C(=O)N1CCCN(C)CC1.

What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone?

The InChIKey is ROTKVCFJOARZRG-YADHBBJMSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-4-16-32-23-9-6-5-8-20(23)18-30-19-21(33-25-26-10-13-28(25)3)17-22(30)24(31)29-12-7-11-27(2)14-15-29/h4-6,8-10,13,21-22H,1,7,11-12,14-19H2,2-3H3/t21-,22+/m1/s1.

What are the key properties of (4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone?

(4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone has a molecular weight of 469.66 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 42482418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).