tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate

C35H42N6O6S2 — CID 134517714

About tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 134517714) has the molecular formula C35H42N6O6S2 and a molecular weight of 706.89 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 134517714
• Molecular Formula: C35H42N6O6S2
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.26
• IUPAC Name: tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate
• SMILES: C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)s3)c(C)cc2OC)CC1
• InChI: InChI=1S/C35H42N6O6S2/c1-7-29(42)39-14-16-40(17-15-39)32(44)26-21-28(23(2)20-27(26)46-6)48-30-22-36-33(49-30)37-31(43)24-8-10-25(11-9-24)38-12-18-41(19-13-38)34(45)47-35(3,4)5/h7-11,20-22H,1,12-19H2,2-6H3,(H,36,37,43)
• InChIKey: SFULEOXIPYUXER-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 124.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate (CID 134517714) is tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)s3)c(C)cc2OC)CC1.

What is the InChIKey of tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate?

The InChIKey is SFULEOXIPYUXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O6S2/c1-7-29(42)39-14-16-40(17-15-39)32(44)26-21-28(23(2)20-27(26)46-6)48-30-22-36-33(49-30)37-31(43)24-8-10-25(11-9-24)38-12-18-41(19-13-38)34(45)47-35(3,4)5/h7-11,20-22H,1,12-19H2,2-6H3,(H,36,37,43).

What are the key properties of tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 706.89 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 134517714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).