5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid

C19H23N3O4S — CID 137155533

IUPAC5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCSCc2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C19H23N3O4S/c1-12-8-13(19(25)26)10-22(9-12)17(23)6-7-27-11-16-20-15-5-3-2-4-14(15)18(24)21-16/h2-5,12-13H,6-11H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyLOILOFVSQBNTMH-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.12
Rot. Bonds6

About 5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid

5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid (PubChem CID 137155533) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
PubChem CID137155533
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCSCc2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C19H23N3O4S/c1-12-8-13(19(25)26)10-22(9-12)17(23)6-7-27-11-16-20-15-5-3-2-4-14(15)18(24)21-16/h2-5,12-13H,6-11H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyLOILOFVSQBNTMH-UHFFFAOYSA-N
XLogP2.12
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119940
2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137127749
2-[[3-(2-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137146533
2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119950
2-[[3-[4-[2-(methylamino)ethyl]piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137152250
2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137161907
2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 137168931
3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid
CID 136948101
2-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135933709
N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137077492
5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122119148

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid (CID 137155533) is 5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)CCSCc2nc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of 5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid?
The InChIKey is LOILOFVSQBNTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-12-8-13(19(25)26)10-22(9-12)17(23)6-7-27-11-16-20-15-5-3-2-4-14(15)18(24)21-16/h2-5,12-13H,6-11H2,1H3,(H,25,26)(H,20,21,24).
What are the key properties of 5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid?
5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid has a molecular weight of 389.48 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 137155533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).