N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide

C43H58N6O11S2 — CID 168941347

IUPACN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide
SMILESCOc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCOCCOCCOCCNC(=O)CN1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIInChI=1S/C43H58N6O11S2/c1-43(2,3)34-26-45-36(60-34)29-61-39-27-46-42(62-39)47-41(53)31-11-15-48(16-12-31)28-35(50)44-13-17-56-18-19-57-20-21-58-22-23-59-40-32(54-4)24-30(25-33(40)55-5)9-10-38(52)49-14-7-6-8-37(49)51/h6,8-10,24-27,31H,7,11-23,28-29H2,1-5H3,(H,44,50)(H,46,47,53)/b10-9+
InChIKeyRZZUETFFPWLZJB-MDZDMXLPSA-N
MW899.10 g/mol
LogP4.96
Rot. Bonds24

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 168941347) has the molecular formula C43H58N6O11S2 and a molecular weight of 899.10 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide
PubChem CID168941347
Molecular FormulaC43H58N6O11S2
Molecular Weight899.10 g/mol
Exact Mass898.36
IUPAC NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide
SMILESCOc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCOCCOCCOCCNC(=O)CN1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIInChI=1S/C43H58N6O11S2/c1-43(2,3)34-26-45-36(60-34)29-61-39-27-46-42(62-39)47-41(53)31-11-15-48(16-12-31)28-35(50)44-13-17-56-18-19-57-20-21-58-22-23-59-40-32(54-4)24-30(25-33(40)55-5)9-10-38(52)49-14-7-6-8-37(49)51/h6,8-10,24-27,31H,7,11-23,28-29H2,1-5H3,(H,44,50)(H,46,47,53)/b10-9+
InChIKeyRZZUETFFPWLZJB-MDZDMXLPSA-N
XLogP4.96
TPSA193.12 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.10
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]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-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide (CID 168941347) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]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-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide is COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCOCCOCCOCCNC(=O)CN1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1.
What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is RZZUETFFPWLZJB-MDZDMXLPSA-N. The full InChI is InChI=1S/C43H58N6O11S2/c1-43(2,3)34-26-45-36(60-34)29-61-39-27-46-42(62-39)47-41(53)31-11-15-48(16-12-31)28-35(50)44-13-17-56-18-19-57-20-21-58-22-23-59-40-32(54-4)24-30(25-33(40)55-5)9-10-38(52)49-14-7-6-8-37(49)51/h6,8-10,24-27,31H,7,11-23,28-29H2,1-5H3,(H,44,50)(H,46,47,53)/b10-9+.
What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide?
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 899.10 g/mol, XLogP of 4.96, 24 rotatable bonds, 2 hydrogen bond donors, and 16 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-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 168941347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).