3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C18H23N5O3S — CID 120825676

IUPAC3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=S(=O)(c1ccc2c(c1)COC2)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C18H23N5O3S/c24-27(25,16-2-1-14-11-26-12-15(14)9-16)22-6-3-13(4-7-22)18-21-20-17-10-19-5-8-23(17)18/h1-2,9,13,19H,3-8,10-12H2
InChIKeyMJONHPJLVSJBNS-UHFFFAOYSA-N
MW389.48 g/mol
LogP0.98
Rot. Bonds3

About 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 120825676) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID120825676
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=S(=O)(c1ccc2c(c1)COC2)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C18H23N5O3S/c24-27(25,16-2-1-14-11-26-12-15(14)9-16)22-6-3-13(4-7-22)18-21-20-17-10-19-5-8-23(17)18/h1-2,9,13,19H,3-8,10-12H2
InChIKeyMJONHPJLVSJBNS-UHFFFAOYSA-N
XLogP0.98
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 120825676) is 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is O=S(=O)(c1ccc2c(c1)COC2)N1CCC(c2nnc3n2CCNC3)CC1.
What is the InChIKey of 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is MJONHPJLVSJBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c24-27(25,16-2-1-14-11-26-12-15(14)9-16)22-6-3-13(4-7-22)18-21-20-17-10-19-5-8-23(17)18/h1-2,9,13,19H,3-8,10-12H2.
What are the key properties of 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 389.48 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 120825676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).