[1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol

C18H30N4OS — CID 45250377

IUPAC[1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol
SMILESCSCCCNC1CCCc2nc(N3CCC(CO)CC3)ncc21
InChIInChI=1S/C18H30N4OS/c1-24-11-3-8-19-16-4-2-5-17-15(16)12-20-18(21-17)22-9-6-14(13-23)7-10-22/h12,14,16,19,23H,2-11,13H2,1H3
InChIKeyIIXBYMXXRDHBQC-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.41
Rot. Bonds7

About [1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol

[1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol (PubChem CID 45250377) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is [1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol
PubChem CID45250377
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name[1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol
SMILESCSCCCNC1CCCc2nc(N3CCC(CO)CC3)ncc21
InChIInChI=1S/C18H30N4OS/c1-24-11-3-8-19-16-4-2-5-17-15(16)12-20-18(21-17)22-9-6-14(13-23)7-10-22/h12,14,16,19,23H,2-11,13H2,1H3
InChIKeyIIXBYMXXRDHBQC-UHFFFAOYSA-N
XLogP2.41
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol (CID 45250377) is [1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol is CSCCCNC1CCCc2nc(N3CCC(CO)CC3)ncc21.
What is the InChIKey of [1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol?
The InChIKey is IIXBYMXXRDHBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-24-11-3-8-19-16-4-2-5-17-15(16)12-20-18(21-17)22-9-6-14(13-23)7-10-22/h12,14,16,19,23H,2-11,13H2,1H3.
What are the key properties of [1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol?
[1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol has a molecular weight of 350.53 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 45250377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).