N-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

C23H17N3O3S2 — CID 86887182

IUPACN-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
SMILESC#Cc1cccc(N(Cc2cccs2)C(=O)Cc2csc(NC(=O)c3ccco3)n2)c1
InChIInChI=1S/C23H17N3O3S2/c1-2-16-6-3-7-18(12-16)26(14-19-8-5-11-30-19)21(27)13-17-15-31-23(24-17)25-22(28)20-9-4-10-29-20/h1,3-12,15H,13-14H2,(H,24,25,28)
InChIKeyNAHKNSSEIOLPEB-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.81
Rot. Bonds7

About N-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

N-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide (PubChem CID 86887182) has the molecular formula C23H17N3O3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
PubChem CID86887182
Molecular FormulaC23H17N3O3S2
Molecular Weight447.54 g/mol
Exact Mass447.07
IUPAC NameN-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
SMILESC#Cc1cccc(N(Cc2cccs2)C(=O)Cc2csc(NC(=O)c3ccco3)n2)c1
InChIInChI=1S/C23H17N3O3S2/c1-2-16-6-3-7-18(12-16)26(14-19-8-5-11-30-19)21(27)13-17-15-31-23(24-17)25-22(28)20-9-4-10-29-20/h1,3-12,15H,13-14H2,(H,24,25,28)
InChIKeyNAHKNSSEIOLPEB-UHFFFAOYSA-N
XLogP4.81
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-oxo-2-[N-(thiophen-3-ylmethyl)anilino]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 86878097
N-[4-[2-(N-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 46483651
N-[4-[2-(N-methyl-3-propan-2-ylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 47868198
N-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 25362530
N-(4-ethyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 87065618
N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 26927547
N-[4-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 27886628
N-[4-[2-oxo-2-(propylamino)ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17472757
N-[4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17439699
N-[4-[2-(3-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 27256446
N-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 26927396
N-[4-[2-(N-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 51191452

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide (CID 86887182) is N-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide is C#Cc1cccc(N(Cc2cccs2)C(=O)Cc2csc(NC(=O)c3ccco3)n2)c1.
What is the InChIKey of N-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The InChIKey is NAHKNSSEIOLPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S2/c1-2-16-6-3-7-18(12-16)26(14-19-8-5-11-30-19)21(27)13-17-15-31-23(24-17)25-22(28)20-9-4-10-29-20/h1,3-12,15H,13-14H2,(H,24,25,28).
What are the key properties of N-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
N-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-ethynyl-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 86887182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).