N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide

C39H54N6O3S2 — CID 164531494

IUPACN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide
SMILESCCCC(c1ccc(CCCN2CCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC2)cc1)N(C)C(=O)/C(C#N)=C/C(C)(C)C
InChIInChI=1S/C39H54N6O3S2/c1-9-11-31(44(8)36(47)30(23-40)22-38(2,3)4)28-15-13-27(14-16-28)12-10-19-45-20-17-29(18-21-45)35(46)43-37-42-25-34(50-37)49-26-33-41-24-32(48-33)39(5,6)7/h13-16,22,24-25,29,31H,9-12,17-21,26H2,1-8H3,(H,42,43,46)/b30-22+
InChIKeyWOPTUZVCUGESOZ-JBASAIQMSA-N
MW719.03 g/mol
LogP8.80
Rot. Bonds14

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide (PubChem CID 164531494) has the molecular formula C39H54N6O3S2 and a molecular weight of 719.03 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide
PubChem CID164531494
Molecular FormulaC39H54N6O3S2
Molecular Weight719.03 g/mol
Exact Mass718.37
IUPAC NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide
SMILESCCCC(c1ccc(CCCN2CCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC2)cc1)N(C)C(=O)/C(C#N)=C/C(C)(C)C
InChIInChI=1S/C39H54N6O3S2/c1-9-11-31(44(8)36(47)30(23-40)22-38(2,3)4)28-15-13-27(14-16-28)12-10-19-45-20-17-29(18-21-45)35(46)43-37-42-25-34(50-37)49-26-33-41-24-32(48-33)39(5,6)7/h13-16,22,24-25,29,31H,9-12,17-21,26H2,1-8H3,(H,42,43,46)/b30-22+
InChIKeyWOPTUZVCUGESOZ-JBASAIQMSA-N
XLogP8.80
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.03
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide with MolForge

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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-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide?
The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide (CID 164531494) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]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-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide?
The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide is CCCC(c1ccc(CCCN2CCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC2)cc1)N(C)C(=O)/C(C#N)=C/C(C)(C)C.
What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide?
The InChIKey is WOPTUZVCUGESOZ-JBASAIQMSA-N. The full InChI is InChI=1S/C39H54N6O3S2/c1-9-11-31(44(8)36(47)30(23-40)22-38(2,3)4)28-15-13-27(14-16-28)12-10-19-45-20-17-29(18-21-45)35(46)43-37-42-25-34(50-37)49-26-33-41-24-32(48-33)39(5,6)7/h13-16,22,24-25,29,31H,9-12,17-21,26H2,1-8H3,(H,42,43,46)/b30-22+.
What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide?
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide has a molecular weight of 719.03 g/mol, XLogP of 8.80, 14 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-[4-[1-[[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-methylamino]butyl]phenyl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 164531494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).