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

C18H26N4OS — CID 138696319

IUPAC2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(CCCN)CC3)nc12
InChIInChI=1S/C18H26N4OS/c1-13-4-2-5-15-17(13)20-16(21-18(15)23)12-24-14-6-10-22(11-7-14)9-3-8-19/h2,4-5,14H,3,6-12,19H2,1H3,(H,20,21,23)
InChIKeyFRPSSRGYLIXVRY-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.28
Rot. Bonds6

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

2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 138696319) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
PubChem CID138696319
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(CCCN)CC3)nc12
InChIInChI=1S/C18H26N4OS/c1-13-4-2-5-15-17(13)20-16(21-18(15)23)12-24-14-6-10-22(11-7-14)9-3-8-19/h2,4-5,14H,3,6-12,19H2,1H3,(H,20,21,23)
InChIKeyFRPSSRGYLIXVRY-UHFFFAOYSA-N
XLogP2.28
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (CID 138696319) is 2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CSC3CCN(CCCN)CC3)nc12.
What is the InChIKey of 2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is FRPSSRGYLIXVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-13-4-2-5-15-17(13)20-16(21-18(15)23)12-24-14-6-10-22(11-7-14)9-3-8-19/h2,4-5,14H,3,6-12,19H2,1H3,(H,20,21,23).
What are the key properties of 2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 346.50 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 138696319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).