1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H35N5O3S2 — CID 159211799

About 1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 159211799) has the molecular formula C25H35N5O3S2 and a molecular weight of 517.72 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 159211799
• Molecular Formula: C25H35N5O3S2
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.22
• IUPAC Name: 1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: Cc1ccc(N2CCNCC2)cc1C.O=C1CCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H]
• InChI: InChI=1S/C13H13N3O3S2.C12H18N2.2H2/c17-12-2-1-8-16(12)10-3-5-11(6-4-10)21(18,19)15-13-14-7-9-20-13;1-10-3-4-12(9-11(10)2)14-7-5-13-6-8-14;;/h3-7,9H,1-2,8H2,(H,14,15);3-4,9,13H,5-8H2,1-2H3;2*1H
• InChIKey: KQOSZMWUKBEWFF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 159211799) is 1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1ccc(N2CCNCC2)cc1C.O=C1CCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].

What is the InChIKey of 1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is KQOSZMWUKBEWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2.C12H18N2.2H2/c17-12-2-1-8-16(12)10-3-5-11(6-4-10)21(18,19)15-13-14-7-9-20-13;1-10-3-4-12(9-11(10)2)14-7-5-13-6-8-14;;/h3-7,9H,1-2,8H2,(H,14,15);3-4,9,13H,5-8H2,1-2H3;2*1H.

What are the key properties of 1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?

1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 517.72 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 159211799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).