N-[5-[4-methoxy-5-[4-[1-methoxy-3-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]prop-2-enyl]piperazine-1-carbonyl]-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide

C49H53N11O7S4 — CID 142347986

About N-[5-[4-methoxy-5-[4-[1-methoxy-3-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]prop-2-enyl]piperazine-1-carbonyl]-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide

N-[5-[4-methoxy-5-[4-[1-methoxy-3-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]prop-2-enyl]piperazine-1-carbonyl]-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide (PubChem CID 142347986) has the molecular formula C49H53N11O7S4 and a molecular weight of 1036.30 g/mol. Its IUPAC name is N-[5-[4-methoxy-5-[4-[1-methoxy-3-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]prop-2-enyl]piperazine-1-carbonyl]-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-methoxy-5-[4-[1-methoxy-3-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]prop-2-enyl]piperazine-1-carbonyl]-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide
• PubChem CID: 142347986
• Molecular Formula: C49H53N11O7S4
• Molecular Weight: 1036.30 g/mol
• Exact Mass: 1035.30
• IUPAC Name: N-[5-[4-methoxy-5-[4-[1-methoxy-3-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]prop-2-enyl]piperazine-1-carbonyl]-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide
• SMILES: C=CC(=O)N1CCN(C(=O)c2cc(Sc3sc(Nc4ccccn4)nc3C=CC(OC)N3CCN(C(=O)c4cc(Sc5cnc(NC(=O)c6cn(C)cn6)s5)c(C)cc4OC)CC3)c(C)cc2OC)CC1
• InChI: InChI=1S/C49H53N11O7S4/c1-8-41(61)57-15-19-59(20-16-57)46(64)33-26-39(31(3)24-37(33)66-6)69-47-34(53-49(71-47)54-40-11-9-10-14-50-40)12-13-42(67-7)58-17-21-60(22-18-58)45(63)32-25-38(30(2)23-36(32)65-5)68-43-27-51-48(70-43)55-44(62)35-28-56(4)29-52-35/h8-14,23-29,42H,1,15-22H2,2-7H3,(H,50,53,54)(H,51,55,62)
• InChIKey: SILWBARSHBANGU-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 189.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.30
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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-5-[4-[1-methoxy-3-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]prop-2-enyl]piperazine-1-carbonyl]-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide?

The IUPAC name of N-[5-[4-methoxy-5-[4-[1-methoxy-3-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]prop-2-enyl]piperazine-1-carbonyl]-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide (CID 142347986) is N-[5-[4-methoxy-5-[4-[1-methoxy-3-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]prop-2-enyl]piperazine-1-carbonyl]-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide.

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

The canonical SMILES for N-[5-[4-methoxy-5-[4-[1-methoxy-3-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]prop-2-enyl]piperazine-1-carbonyl]-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3sc(Nc4ccccn4)nc3C=CC(OC)N3CCN(C(=O)c4cc(Sc5cnc(NC(=O)c6cn(C)cn6)s5)c(C)cc4OC)CC3)c(C)cc2OC)CC1.

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

The InChIKey is SILWBARSHBANGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N11O7S4/c1-8-41(61)57-15-19-59(20-16-57)46(64)33-26-39(31(3)24-37(33)66-6)69-47-34(53-49(71-47)54-40-11-9-10-14-50-40)12-13-42(67-7)58-17-21-60(22-18-58)45(63)32-25-38(30(2)23-36(32)65-5)68-43-27-51-48(70-43)55-44(62)35-28-56(4)29-52-35/h8-14,23-29,42H,1,15-22H2,2-7H3,(H,50,53,54)(H,51,55,62).

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

N-[5-[4-methoxy-5-[4-[1-methoxy-3-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]prop-2-enyl]piperazine-1-carbonyl]-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide has a molecular weight of 1036.30 g/mol, XLogP of 7.57, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-methoxy-5-[4-[1-methoxy-3-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]prop-2-enyl]piperazine-1-carbonyl]-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 142347986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).