N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide

C24H28N4O4S2 — CID 142348012

About N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide

N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (PubChem CID 142348012) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
• PubChem CID: 142348012
• Molecular Formula: C24H28N4O4S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
• SMILES: C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)CC1C
• InChI: InChI=1S/C24H28N4O4S2/c1-5-20(29)28-9-8-27(13-15(28)3)23(31)17-11-19(14(2)10-18(17)32-4)33-21-12-25-24(34-21)26-22(30)16-6-7-16/h5,10-12,15-16H,1,6-9,13H2,2-4H3,(H,25,26,30)
• InChIKey: HFHYTPWTORSFLC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (CID 142348012) is N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)CC1C.

What is the InChIKey of N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?

The InChIKey is HFHYTPWTORSFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-5-20(29)28-9-8-27(13-15(28)3)23(31)17-11-19(14(2)10-18(17)32-4)33-21-12-25-24(34-21)26-22(30)16-6-7-16/h5,10-12,15-16H,1,6-9,13H2,2-4H3,(H,25,26,30).

What are the key properties of N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?

N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 500.65 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-methoxy-2-methyl-5-(3-methyl-4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 142348012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).