N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide

C27H31N5O4S2 — CID 134517666

About N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide

N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide (PubChem CID 134517666) has the molecular formula C27H31N5O4S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide
• PubChem CID: 134517666
• Molecular Formula: C27H31N5O4S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.18
• IUPAC Name: N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide
• SMILES: C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccn(C)c4)s3)c(C)cc2OC)C[C@H]1CC
• InChI: InChI=1S/C27H31N5O4S2/c1-6-19-16-31(10-11-32(19)23(33)7-2)26(35)20-13-22(17(3)12-21(20)36-5)37-24-14-28-27(38-24)29-25(34)18-8-9-30(4)15-18/h7-9,12-15,19H,2,6,10-11,16H2,1,3-5H3,(H,28,29,34)/t19-/m1/s1
• InChIKey: XRLPSAZDUZLTNB-LJQANCHMSA-N
• XLogP: 4.45
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.45
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-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide?

The IUPAC name of N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide (CID 134517666) is N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide.

What is the SMILES notation for N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide?

The canonical SMILES for N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccn(C)c4)s3)c(C)cc2OC)C[C@H]1CC.

What is the InChIKey of N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide?

The InChIKey is XRLPSAZDUZLTNB-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N5O4S2/c1-6-19-16-31(10-11-32(19)23(33)7-2)26(35)20-13-22(17(3)12-21(20)36-5)37-24-14-28-27(38-24)29-25(34)18-8-9-30(4)15-18/h7-9,12-15,19H,2,6,10-11,16H2,1,3-5H3,(H,28,29,34)/t19-/m1/s1.

What are the key properties of N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide?

N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide has a molecular weight of 553.71 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 134517666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).