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

C19H27ClN4O2S — CID 137119950

IUPAC2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCSCc2nc3ccccc3c(=O)[nH]2)CC1.Cl
InChIInChI=1S/C19H26N4O2S.ClH/c1-20-12-14-6-9-23(10-7-14)18(24)8-11-26-13-17-21-16-5-3-2-4-15(16)19(25)22-17;/h2-5,14,20H,6-13H2,1H3,(H,21,22,25);1H
InChIKeyYTGSYRKYDSWXMF-UHFFFAOYSA-N
MW410.97 g/mol
LogP2.43
Rot. Bonds7

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

2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride (PubChem CID 137119950) has the molecular formula C19H27ClN4O2S and a molecular weight of 410.97 g/mol. Its IUPAC name is 2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
PubChem CID137119950
Molecular FormulaC19H27ClN4O2S
Molecular Weight410.97 g/mol
Exact Mass410.15
IUPAC Name2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCSCc2nc3ccccc3c(=O)[nH]2)CC1.Cl
InChIInChI=1S/C19H26N4O2S.ClH/c1-20-12-14-6-9-23(10-7-14)18(24)8-11-26-13-17-21-16-5-3-2-4-15(16)19(25)22-17;/h2-5,14,20H,6-13H2,1H3,(H,21,22,25);1H
InChIKeyYTGSYRKYDSWXMF-UHFFFAOYSA-N
XLogP2.43
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 52.43
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-[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-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
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
5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
CID 137155533
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
N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137077492
N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137052603
N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride
CID 137163124

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride (CID 137119950) is 2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride is CNCC1CCN(C(=O)CCSCc2nc3ccccc3c(=O)[nH]2)CC1.Cl.
What is the InChIKey of 2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
The InChIKey is YTGSYRKYDSWXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.ClH/c1-20-12-14-6-9-23(10-7-14)18(24)8-11-26-13-17-21-16-5-3-2-4-15(16)19(25)22-17;/h2-5,14,20H,6-13H2,1H3,(H,21,22,25);1H.
What are the key properties of 2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride?
2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride has a molecular weight of 410.97 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 137119950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).