N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide

C21H22N6O3S — CID 55609152

IUPACN-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
SMILESCSc1nnnn1-c1cccc(NC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)c1
InChIInChI=1S/C21H22N6O3S/c1-31-21-24-25-26-27(21)16-5-2-4-15(13-16)22-19(28)6-3-11-30-17-8-9-18-14(12-17)7-10-20(29)23-18/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,22,28)(H,23,29)
InChIKeyVQYDSXSSMNFYMR-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.07
Rot. Bonds8

About N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide

N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide (PubChem CID 55609152) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide.

Molecular Properties

Compound NameN-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
PubChem CID55609152
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC NameN-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
SMILESCSc1nnnn1-c1cccc(NC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)c1
InChIInChI=1S/C21H22N6O3S/c1-31-21-24-25-26-27(21)16-5-2-4-15(13-16)22-19(28)6-3-11-30-17-8-9-18-14(12-17)7-10-20(29)23-18/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,22,28)(H,23,29)
InChIKeyVQYDSXSSMNFYMR-UHFFFAOYSA-N
XLogP3.07
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide with MolForge

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Related Compounds

4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[3-(piperidin-1-ylmethyl)phenyl]butanamide
CID 55674201
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
1-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]phenyl]pyrazole-3-carboxamide
CID 56506640
4-(3-methylphenoxy)-N-[3-(5-methyltetrazol-1-yl)phenyl]butanamide
CID 55677152
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
N-(5-amino-2-methylphenyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 120568933
N-[2-(methylamino)ethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119501892
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 38682339
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[2-(trifluoromethylsulfanyl)phenyl]butanamide
CID 78889333
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide
CID 56509158

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
The IUPAC name of N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide (CID 55609152) is N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide.
What is the SMILES notation for N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
The canonical SMILES for N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide is CSc1nnnn1-c1cccc(NC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)c1.
What is the InChIKey of N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
The InChIKey is VQYDSXSSMNFYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-31-21-24-25-26-27(21)16-5-2-4-15(13-16)22-19(28)6-3-11-30-17-8-9-18-14(12-17)7-10-20(29)23-18/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,22,28)(H,23,29).
What are the key properties of N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide has a molecular weight of 438.51 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide is sourced from PubChem (CID 55609152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).