N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide

C30H25N3O3S — CID 167098838

IUPACN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide
SMILESC[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2cccs2)cc1)c1ccccc1
InChIInChI=1S/C30H25N3O3S/c1-21(22-8-3-2-4-9-22)32-29(34)28(24-10-5-17-31-20-24)33(30(35)26-11-6-18-36-26)25-15-13-23(14-16-25)27-12-7-19-37-27/h2-21,28H,1H3,(H,32,34)/t21-,28?/m0/s1
InChIKeyNJXPUSRCRCOWEQ-QDLLFRBVSA-N
MW507.62 g/mol
LogP6.67
Rot. Bonds8

About N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide

N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide (PubChem CID 167098838) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide
PubChem CID167098838
Molecular FormulaC30H25N3O3S
Molecular Weight507.62 g/mol
Exact Mass507.16
IUPAC NameN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide
SMILESC[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2cccs2)cc1)c1ccccc1
InChIInChI=1S/C30H25N3O3S/c1-21(22-8-3-2-4-9-22)32-29(34)28(24-10-5-17-31-20-24)33(30(35)26-11-6-18-36-26)25-15-13-23(14-16-25)27-12-7-19-37-27/h2-21,28H,1H3,(H,32,34)/t21-,28?/m0/s1
InChIKeyNJXPUSRCRCOWEQ-QDLLFRBVSA-N
XLogP6.67
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide?
The IUPAC name of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide (CID 167098838) is N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide is C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2cccs2)cc1)c1ccccc1.
What is the InChIKey of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide?
The InChIKey is NJXPUSRCRCOWEQ-QDLLFRBVSA-N. The full InChI is InChI=1S/C30H25N3O3S/c1-21(22-8-3-2-4-9-22)32-29(34)28(24-10-5-17-31-20-24)33(30(35)26-11-6-18-36-26)25-15-13-23(14-16-25)27-12-7-19-37-27/h2-21,28H,1H3,(H,32,34)/t21-,28?/m0/s1.
What are the key properties of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide?
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide is sourced from PubChem (CID 167098838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).