(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide

C19H18N6O3S — CID 56509158

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide
SMILESCSc1nnnn1-c1cccc(NC(=O)/C=C/c2ccc(OCC(N)=O)cc2)c1
InChIInChI=1S/C19H18N6O3S/c1-29-19-22-23-24-25(19)15-4-2-3-14(11-15)21-18(27)10-7-13-5-8-16(9-6-13)28-12-17(20)26/h2-11H,12H2,1H3,(H2,20,26)(H,21,27)/b10-7+
InChIKeyIZAHUVMSRJVJLV-JXMROGBWSA-N
MW410.46 g/mol
LogP1.90
Rot. Bonds8

About (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 56509158) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID56509158
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide
SMILESCSc1nnnn1-c1cccc(NC(=O)/C=C/c2ccc(OCC(N)=O)cc2)c1
InChIInChI=1S/C19H18N6O3S/c1-29-19-22-23-24-25(19)15-4-2-3-14(11-15)21-18(27)10-7-13-5-8-16(9-6-13)28-12-17(20)26/h2-11H,12H2,1H3,(H2,20,26)(H,21,27)/b10-7+
InChIKeyIZAHUVMSRJVJLV-JXMROGBWSA-N
XLogP1.90
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide
CID 55608988
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 55584640
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide
CID 76854308
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 51078036
(E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
CID 167831340
(E)-N-[4-(2-amino-2-oxoethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 55566812
4-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679629
2-(2-chlorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]acetamide
CID 38681198
(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid
CID 122078184
N-[3-[5-[2-(4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 46572642
1-(3-methoxyphenyl)-5-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]triazole-4-carboxamide
CID 55670673

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide (CID 56509158) is (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide is CSc1nnnn1-c1cccc(NC(=O)/C=C/c2ccc(OCC(N)=O)cc2)c1.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is IZAHUVMSRJVJLV-JXMROGBWSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-29-19-22-23-24-25(19)15-4-2-3-14(11-15)21-18(27)10-7-13-5-8-16(9-6-13)28-12-17(20)26/h2-11H,12H2,1H3,(H2,20,26)(H,21,27)/b10-7+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 410.46 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 56509158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).