N-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide

C27H27FN4O3S — CID 156906941

IUPACN-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
SMILESCC(C)(C)c1cnc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1
InChIInChI=1S/C27H27FN4O3S/c1-27(2,3)22-17-31-26(36-22)32(25(34)21-10-6-14-35-21)23(19-8-5-12-29-16-19)24(33)30-13-11-18-7-4-9-20(28)15-18/h4-10,12,14-17,23H,11,13H2,1-3H3,(H,30,33)
InChIKeyDJAHYHWLWJBXSK-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.31
Rot. Bonds8

About N-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide

N-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide (PubChem CID 156906941) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
PubChem CID156906941
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC NameN-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
SMILESCC(C)(C)c1cnc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1
InChIInChI=1S/C27H27FN4O3S/c1-27(2,3)22-17-31-26(36-22)32(25(34)21-10-6-14-35-21)23(19-8-5-12-29-16-19)24(33)30-13-11-18-7-4-9-20(28)15-18/h4-10,12,14-17,23H,11,13H2,1-3H3,(H,30,33)
InChIKeyDJAHYHWLWJBXSK-UHFFFAOYSA-N
XLogP5.31
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide (CID 156906941) is N-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide is CC(C)(C)c1cnc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1.
What is the InChIKey of N-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide?
The InChIKey is DJAHYHWLWJBXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-27(2,3)22-17-31-26(36-22)32(25(34)21-10-6-14-35-21)23(19-8-5-12-29-16-19)24(33)30-13-11-18-7-4-9-20(28)15-18/h4-10,12,14-17,23H,11,13H2,1-3H3,(H,30,33).
What are the key properties of N-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide?
N-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3-thiazol-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide is sourced from PubChem (CID 156906941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).