N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide

C22H18N6O3 — CID 103599504

IUPACN-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(NC(=O)C(=Cc2ccco2)NC(=O)c2ccccc2)cc1-n1cnnn1
InChIInChI=1S/C22H18N6O3/c1-15-9-10-17(12-20(15)28-14-23-26-27-28)24-22(30)19(13-18-8-5-11-31-18)25-21(29)16-6-3-2-4-7-16/h2-14H,1H3,(H,24,30)(H,25,29)
InChIKeyGAVTTZPZNOKMAZ-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.97
Rot. Bonds6

About N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 103599504) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID103599504
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC NameN-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(NC(=O)C(=Cc2ccco2)NC(=O)c2ccccc2)cc1-n1cnnn1
InChIInChI=1S/C22H18N6O3/c1-15-9-10-17(12-20(15)28-14-23-26-27-28)24-22(30)19(13-18-8-5-11-31-18)25-21(29)16-6-3-2-4-7-16/h2-14H,1H3,(H,24,30)(H,25,29)
InChIKeyGAVTTZPZNOKMAZ-UHFFFAOYSA-N
XLogP2.97
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2836098
N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 86942202
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229
N-[(Z)-3-[3-(3,5-dimethylpyrazol-1-yl)anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942382
N-[(Z)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
N-[1-(furan-2-yl)-3-(1H-indazol-5-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1128741
N-[(Z)-1-(furan-2-yl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 40520569
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 103599554
N-[(Z)-1-(furan-2-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 5305148
N-[(Z)-3-(4-ethoxy-3-methoxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942231
4-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19310907
N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 103599475

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 103599504) is N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)C(=Cc2ccco2)NC(=O)c2ccccc2)cc1-n1cnnn1.
What is the InChIKey of N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is GAVTTZPZNOKMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-15-9-10-17(12-20(15)28-14-23-26-27-28)24-22(30)19(13-18-8-5-11-31-18)25-21(29)16-6-3-2-4-7-16/h2-14H,1H3,(H,24,30)(H,25,29).
What are the key properties of N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 414.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)-3-[4-methyl-3-(tetrazol-1-yl)anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 103599504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).