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

C24H24N4O4S3 — CID 134517721

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

N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide (PubChem CID 134517721) has the molecular formula C24H24N4O4S3 and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
• PubChem CID: 134517721
• Molecular Formula: C24H24N4O4S3
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.10
• IUPAC Name: N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
• SMILES: C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccsc4)s3)c(C)cc2OC)CC1
• InChI: InChI=1S/C24H24N4O4S3/c1-4-20(29)27-6-8-28(9-7-27)23(31)17-12-19(15(2)11-18(17)32-3)34-21-13-25-24(35-21)26-22(30)16-5-10-33-14-16/h4-5,10-14H,1,6-9H2,2-3H3,(H,25,26,30)
• InChIKey: ULAZCUMJOCSQKH-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide?

The IUPAC name of N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide (CID 134517721) is N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide.

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

The canonical SMILES for N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccsc4)s3)c(C)cc2OC)CC1.

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

The InChIKey is ULAZCUMJOCSQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S3/c1-4-20(29)27-6-8-28(9-7-27)23(31)17-12-19(15(2)11-18(17)32-3)34-21-13-25-24(35-21)26-22(30)16-5-10-33-14-16/h4-5,10-14H,1,6-9H2,2-3H3,(H,25,26,30).

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

N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 134517721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).