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

C18H25N3O2S — CID 142611388

IUPAC2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(CCCO)CC3)nc12
InChIInChI=1S/C18H25N3O2S/c1-13-4-2-5-15-17(13)19-16(20-18(15)23)12-24-14-6-9-21(10-7-14)8-3-11-22/h2,4-5,14,22H,3,6-12H2,1H3,(H,19,20,23)
InChIKeyAWIUZHRTRRYRQY-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.31
Rot. Bonds6

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

2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 142611388) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
PubChem CID142611388
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(CCCO)CC3)nc12
InChIInChI=1S/C18H25N3O2S/c1-13-4-2-5-15-17(13)19-16(20-18(15)23)12-24-14-6-9-21(10-7-14)8-3-11-22/h2,4-5,14,22H,3,6-12H2,1H3,(H,19,20,23)
InChIKeyAWIUZHRTRRYRQY-UHFFFAOYSA-N
XLogP2.31
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (CID 142611388) is 2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CSC3CCN(CCCO)CC3)nc12.
What is the InChIKey of 2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is AWIUZHRTRRYRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-13-4-2-5-15-17(13)19-16(20-18(15)23)12-24-14-6-9-21(10-7-14)8-3-11-22/h2,4-5,14,22H,3,6-12H2,1H3,(H,19,20,23).
What are the key properties of 2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 347.48 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 142611388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).