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

C26H30N6O4S2 — CID 134517832

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

N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 134517832) has the molecular formula C26H30N6O4S2 and a molecular weight of 554.70 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-methylpyrazole-4-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-methylpyrazole-4-carboxamide
• PubChem CID: 134517832
• Molecular Formula: C26H30N6O4S2
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.18
• 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-methylpyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cnn(C)c4)s3)c(C)cc2OC)C[C@H]1CC
• InChI: InChI=1S/C26H30N6O4S2/c1-6-18-15-31(8-9-32(18)22(33)7-2)25(35)19-11-21(16(3)10-20(19)36-5)37-23-13-27-26(38-23)29-24(34)17-12-28-30(4)14-17/h7,10-14,18H,2,6,8-9,15H2,1,3-5H3,(H,27,29,34)/t18-/m1/s1
• InChIKey: HCDOCNTVLZWDKJ-GOSISDBHSA-N
• XLogP: 3.85
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methylpyrazole-4-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-methylpyrazole-4-carboxamide (CID 134517832) is N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-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-methylpyrazole-4-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-methylpyrazole-4-carboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cnn(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-methylpyrazole-4-carboxamide?

The InChIKey is HCDOCNTVLZWDKJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30N6O4S2/c1-6-18-15-31(8-9-32(18)22(33)7-2)25(35)19-11-21(16(3)10-20(19)36-5)37-23-13-27-26(38-23)29-24(34)17-12-28-30(4)14-17/h7,10-14,18H,2,6,8-9,15H2,1,3-5H3,(H,27,29,34)/t18-/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-methylpyrazole-4-carboxamide?

N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134517832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).