2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride

C17H23ClN4O2S — CID 138697385

IUPAC2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(C(=O)CN)CC3)nc12.Cl
InChIInChI=1S/C17H22N4O2S.ClH/c1-11-3-2-4-13-16(11)19-14(20-17(13)23)10-24-12-5-7-21(8-6-12)15(22)9-18;/h2-4,12H,5-10,18H2,1H3,(H,19,20,23);1H
InChIKeyIEKIELFPFIEKGK-UHFFFAOYSA-N
MW382.92 g/mol
LogP1.84
Rot. Bonds4

About 2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride

2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride (PubChem CID 138697385) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is 2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride
PubChem CID138697385
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC Name2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(C(=O)CN)CC3)nc12.Cl
InChIInChI=1S/C17H22N4O2S.ClH/c1-11-3-2-4-13-16(11)19-14(20-17(13)23)10-24-12-5-7-21(8-6-12)15(22)9-18;/h2-4,12H,5-10,18H2,1H3,(H,19,20,23);1H
InChIKeyIEKIELFPFIEKGK-UHFFFAOYSA-N
XLogP1.84
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride with MolForge

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Related Compounds

2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138697344
2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696788
2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696319
2-[[4-(aminomethyl)cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696746
2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 142611388
2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 174035669
2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 155428571
2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 138696754
2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 138696987
N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 162332854
2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one
CID 159857248
2-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
CID 135726664

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride (CID 138697385) is 2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride is Cc1cccc2c(=O)[nH]c(CSC3CCN(C(=O)CN)CC3)nc12.Cl.
What is the InChIKey of 2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride?
The InChIKey is IEKIELFPFIEKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.ClH/c1-11-3-2-4-13-16(11)19-14(20-17(13)23)10-24-12-5-7-21(8-6-12)15(22)9-18;/h2-4,12H,5-10,18H2,1H3,(H,19,20,23);1H.
What are the key properties of 2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride?
2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride has a molecular weight of 382.92 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 138697385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).