acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide

C29H33N5O5S2 — CID 45126882

About acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide

acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (PubChem CID 45126882) has the molecular formula C29H33N5O5S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
• PubChem CID: 45126882
• Molecular Formula: C29H33N5O5S2
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.19
• IUPAC Name: acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
• SMILES: CC(=O)O.CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C1
• InChI: InChI=1S/C27H29N5O3S2.C2H4O2/c1-19-9-8-14-31(17-19)27-28-26(33)24(36-27)16-21-18-32(22-11-5-4-6-12-22)29-25(21)20-10-7-13-23(15-20)37(34,35)30(2)3;1-2(3)4/h4-7,10-13,15-16,18-19H,8-9,14,17H2,1-3H3;1H3,(H,3,4)/b24-16-
• InChIKey: YTTFRMHWCLKOFV-PNNXLEGYSA-N
• XLogP: 4.58
• TPSA: 125.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The IUPAC name of acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (CID 45126882) is acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.

What is the SMILES notation for acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The canonical SMILES for acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is CC(=O)O.CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C1.

What is the InChIKey of acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The InChIKey is YTTFRMHWCLKOFV-PNNXLEGYSA-N. The full InChI is InChI=1S/C27H29N5O3S2.C2H4O2/c1-19-9-8-14-31(17-19)27-28-26(33)24(36-27)16-21-18-32(22-11-5-4-6-12-22)29-25(21)20-10-7-13-23(15-20)37(34,35)30(2)3;1-2(3)4/h4-7,10-13,15-16,18-19H,8-9,14,17H2,1-3H3;1H3,(H,3,4)/b24-16-;.

What are the key properties of acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 595.75 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 45126882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).