[4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone

C27H35N5OS2 — CID 123291219

About [4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone

[4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone (PubChem CID 123291219) has the molecular formula C27H35N5OS2 and a molecular weight of 509.75 g/mol. Its IUPAC name is [4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone
• PubChem CID: 123291219
• Molecular Formula: C27H35N5OS2
• Molecular Weight: 509.75 g/mol
• Exact Mass: 509.23
• IUPAC Name: [4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone
• SMILES: CS(C)=C(c1csc(C2CC2)n1)N1CCN(C(=O)C2=NCCC(c3ccccc3)=CN2)C(C)(C)C1
• InChI: InChI=1S/C27H35N5OS2/c1-27(2)18-31(26(35(3)4)22-17-34-24(30-22)20-10-11-20)14-15-32(27)25(33)23-28-13-12-21(16-29-23)19-8-6-5-7-9-19/h5-9,16-17,20H,10-15,18H2,1-4H3,(H,28,29)
• InChIKey: KHDKZGFIIUUBLU-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 60.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.75
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone?

The IUPAC name of [4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone (CID 123291219) is [4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone.

What is the SMILES notation for [4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone?

The canonical SMILES for [4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone is CS(C)=C(c1csc(C2CC2)n1)N1CCN(C(=O)C2=NCCC(c3ccccc3)=CN2)C(C)(C)C1.

What is the InChIKey of [4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone?

The InChIKey is KHDKZGFIIUUBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS2/c1-27(2)18-31(26(35(3)4)22-17-34-24(30-22)20-10-11-20)14-15-32(27)25(33)23-28-13-12-21(16-29-23)19-8-6-5-7-9-19/h5-9,16-17,20H,10-15,18H2,1-4H3,(H,28,29).

What are the key properties of [4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone?

[4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone has a molecular weight of 509.75 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-cyclopropyl-1,3-thiazol-4-yl)-(dimethyl-λ4-sulfanylidene)methyl]-2,2-dimethylpiperazin-1-yl]-(6-phenyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone is sourced from PubChem (CID 123291219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).