[2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate

C30H40N6O4S2 — CID 129273959

About [2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate

[2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate (PubChem CID 129273959) has the molecular formula C30H40N6O4S2 and a molecular weight of 612.82 g/mol. Its IUPAC name is [2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate.

Molecular Properties

• Compound Name: [2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate
• PubChem CID: 129273959
• Molecular Formula: C30H40N6O4S2
• Molecular Weight: 612.82 g/mol
• Exact Mass: 612.26
• IUPAC Name: [2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate
• SMILES: CN(C)C/C=C/C(=O)OCC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(Cc4cccc(N)c4)CC3)s2)o1
• InChI: InChI=1S/C30H40N6O4S2/c1-30(2,20-39-26(37)9-6-12-35(3)4)24-16-32-25(40-24)19-41-27-17-33-29(42-27)34-28(38)22-10-13-36(14-11-22)18-21-7-5-8-23(31)15-21/h5-9,15-17,22H,10-14,18-20,31H2,1-4H3,(H,33,34,38)/b9-6+
• InChIKey: CEAYSFMIFJMKKC-RMKNXTFCSA-N
• XLogP: 4.79
• TPSA: 126.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.82
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate?

The IUPAC name of [2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate (CID 129273959) is [2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate.

What is the SMILES notation for [2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate?

The canonical SMILES for [2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate is CN(C)C/C=C/C(=O)OCC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(Cc4cccc(N)c4)CC3)s2)o1.

What is the InChIKey of [2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate?

The InChIKey is CEAYSFMIFJMKKC-RMKNXTFCSA-N. The full InChI is InChI=1S/C30H40N6O4S2/c1-30(2,20-39-26(37)9-6-12-35(3)4)24-16-32-25(40-24)19-41-27-17-33-29(42-27)34-28(38)22-10-13-36(14-11-22)18-21-7-5-8-23(31)15-21/h5-9,15-17,22H,10-14,18-20,31H2,1-4H3,(H,33,34,38)/b9-6+.

What are the key properties of [2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate?

[2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate has a molecular weight of 612.82 g/mol, XLogP of 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[2-[[1-[(3-aminophenyl)methyl]piperidine-4-carbonyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazol-5-yl]-2-methylpropyl] (E)-4-(dimethylamino)but-2-enoate is sourced from PubChem (CID 129273959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).