N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide

C27H28N4O4 — CID 53308730

IUPACN-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
SMILESCc1noc(C)c1-c1ccc(N(C(=O)c2ccco2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1
InChIInChI=1S/C27H28N4O4/c1-17-23(18(2)35-30-17)19-10-12-21(13-11-19)31(26(33)22-9-7-15-34-22)24(20-8-6-14-28-16-20)25(32)29-27(3,4)5/h6-16,24H,1-5H3,(H,29,32)
InChIKeyNIOQBEYODMXQJD-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.25
Rot. Bonds6

About N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide (PubChem CID 53308730) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
PubChem CID53308730
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
SMILESCc1noc(C)c1-c1ccc(N(C(=O)c2ccco2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1
InChIInChI=1S/C27H28N4O4/c1-17-23(18(2)35-30-17)19-10-12-21(13-11-19)31(26(33)22-9-7-15-34-22)24(20-8-6-14-28-16-20)25(32)29-27(3,4)5/h6-16,24H,1-5H3,(H,29,32)
InChIKeyNIOQBEYODMXQJD-UHFFFAOYSA-N
XLogP5.25
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide (CID 53308730) is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide is Cc1noc(C)c1-c1ccc(N(C(=O)c2ccco2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide?
The InChIKey is NIOQBEYODMXQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17-23(18(2)35-30-17)19-10-12-21(13-11-19)31(26(33)22-9-7-15-34-22)24(20-8-6-14-28-16-20)25(32)29-27(3,4)5/h6-16,24H,1-5H3,(H,29,32).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 53308730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).