4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol

C13H21N3OS — CID 134557258

IUPAC4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol
SMILESCc1cnc(CC2(O)CCN(C(C)S)CC2)cn1
InChIInChI=1S/C13H21N3OS/c1-10-8-15-12(9-14-10)7-13(17)3-5-16(6-4-13)11(2)18/h8-9,11,17-18H,3-7H2,1-2H3
InChIKeySTAKBXCQZSHTQS-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.43
Rot. Bonds3

About 4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol

4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol (PubChem CID 134557258) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol.

Molecular Properties

Compound Name4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol
PubChem CID134557258
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol
SMILESCc1cnc(CC2(O)CCN(C(C)S)CC2)cn1
InChIInChI=1S/C13H21N3OS/c1-10-8-15-12(9-14-10)7-13(17)3-5-16(6-4-13)11(2)18/h8-9,11,17-18H,3-7H2,1-2H3
InChIKeySTAKBXCQZSHTQS-UHFFFAOYSA-N
XLogP1.43
TPSA49.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol?
The IUPAC name of 4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol (CID 134557258) is 4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol.
What is the SMILES notation for 4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol?
The canonical SMILES for 4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol is Cc1cnc(CC2(O)CCN(C(C)S)CC2)cn1.
What is the InChIKey of 4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol?
The InChIKey is STAKBXCQZSHTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-10-8-15-12(9-14-10)7-13(17)3-5-16(6-4-13)11(2)18/h8-9,11,17-18H,3-7H2,1-2H3.
What are the key properties of 4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol?
4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol has a molecular weight of 267.40 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylpyrazin-2-yl)methyl]-1-(1-sulfanylethyl)piperidin-4-ol is sourced from PubChem (CID 134557258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).