N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide

C45H57N7O3S2 — CID 164531666

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide (PubChem CID 164531666) has the molecular formula C45H57N7O3S2 and a molecular weight of 808.13 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide
• PubChem CID: 164531666
• Molecular Formula: C45H57N7O3S2
• Molecular Weight: 808.13 g/mol
• Exact Mass: 807.40
• IUPAC Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide
• SMILES: CN(C(=O)/C(C#N)=C/c1ccccc1)C(C1=CCC(C)(CN2CCC(N3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)CC2)C=C1)C1CC1
• InChI: InChI=1S/C45H57N7O3S2/c1-44(2,3)37-27-47-38(55-37)29-56-39-28-48-43(57-39)49-41(53)34-15-23-52(24-16-34)36-17-21-51(22-18-36)30-45(4)19-13-33(14-20-45)40(32-11-12-32)50(5)42(54)35(26-46)25-31-9-7-6-8-10-31/h6-10,13-14,19,25,27-28,32,34,36,40H,11-12,15-18,20-24,29-30H2,1-5H3,(H,48,49,53)/b35-25+
• InChIKey: ACQVPFCFSJXEDF-KVQDIILNSA-N
• XLogP: 8.57
• TPSA: 118.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.13
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide?

The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide (CID 164531666) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide is CN(C(=O)/C(C#N)=C/c1ccccc1)C(C1=CCC(C)(CN2CCC(N3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)CC2)C=C1)C1CC1.

What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide?

The InChIKey is ACQVPFCFSJXEDF-KVQDIILNSA-N. The full InChI is InChI=1S/C45H57N7O3S2/c1-44(2,3)37-27-47-38(55-37)29-56-39-28-48-43(57-39)49-41(53)34-15-23-52(24-16-34)36-17-21-51(22-18-36)30-45(4)19-13-33(14-20-45)40(32-11-12-32)50(5)42(54)35(26-46)25-31-9-7-6-8-10-31/h6-10,13-14,19,25,27-28,32,34,36,40H,11-12,15-18,20-24,29-30H2,1-5H3,(H,48,49,53)/b35-25+.

What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide?

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide has a molecular weight of 808.13 g/mol, XLogP of 8.57, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[1-[[4-[[[(E)-2-cyano-3-phenylprop-2-enoyl]-methylamino]-cyclopropylmethyl]-1-methylcyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 164531666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).