2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride

C17H23ClN4O2S — CID 137127749

IUPAC2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
SMILESC[C@@H]1CNCCN1C(=O)CCSCc1nc2ccccc2c(=O)[nH]1.Cl
InChIInChI=1S/C17H22N4O2S.ClH/c1-12-10-18-7-8-21(12)16(22)6-9-24-11-15-19-14-5-3-2-4-13(14)17(23)20-15;/h2-5,12,18H,6-11H2,1H3,(H,19,20,23);1H/t12-;/m1./s1
InChIKeyIUKWFNMIFMKDEZ-UTONKHPSSA-N
MW382.92 g/mol
LogP1.79
Rot. Bonds5

About 2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride

2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride (PubChem CID 137127749) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is 2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
PubChem CID137127749
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC Name2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
SMILESC[C@@H]1CNCCN1C(=O)CCSCc1nc2ccccc2c(=O)[nH]1.Cl
InChIInChI=1S/C17H22N4O2S.ClH/c1-12-10-18-7-8-21(12)16(22)6-9-24-11-15-19-14-5-3-2-4-13(14)17(23)20-15;/h2-5,12,18H,6-11H2,1H3,(H,19,20,23);1H/t12-;/m1./s1
InChIKeyIUKWFNMIFMKDEZ-UTONKHPSSA-N
XLogP1.79
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 51.79
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-(2-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137146533
2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119950
5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
CID 137155533
2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119940
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
2-[2-[(2R)-2-methylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 137078251
2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 142398190
2-[[(2S)-2-[(2S)-2-methylpiperazine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one
CID 137174071
2-[[2-[(2S)-2-methylpiperazine-1-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one
CID 137127767

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride (CID 137127749) is 2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride is C[C@@H]1CNCCN1C(=O)CCSCc1nc2ccccc2c(=O)[nH]1.Cl.
What is the InChIKey of 2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
The InChIKey is IUKWFNMIFMKDEZ-UTONKHPSSA-N. The full InChI is InChI=1S/C17H22N4O2S.ClH/c1-12-10-18-7-8-21(12)16(22)6-9-24-11-15-19-14-5-3-2-4-13(14)17(23)20-15;/h2-5,12,18H,6-11H2,1H3,(H,19,20,23);1H/t12-;/m1./s1.
What are the key properties of 2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride has a molecular weight of 382.92 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 137127749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).