1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one

C17H23N5O3S — CID 110221467

IUPAC1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCC(c2ncccc2S(C)(=O)=O)CC1)n1cncn1
InChIInChI=1S/C17H23N5O3S/c1-13(22-12-18-11-20-22)10-16(23)21-8-5-14(6-9-21)17-15(26(2,24)25)4-3-7-19-17/h3-4,7,11-14H,5-6,8-10H2,1-2H3
InChIKeyCYQFLBVONZBVQS-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.43
Rot. Bonds5

About 1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one

1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 110221467) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID110221467
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCC(c2ncccc2S(C)(=O)=O)CC1)n1cncn1
InChIInChI=1S/C17H23N5O3S/c1-13(22-12-18-11-20-22)10-16(23)21-8-5-14(6-9-21)17-15(26(2,24)25)4-3-7-19-17/h3-4,7,11-14H,5-6,8-10H2,1-2H3
InChIKeyCYQFLBVONZBVQS-UHFFFAOYSA-N
XLogP1.43
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one (CID 110221467) is 1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one is CC(CC(=O)N1CCC(c2ncccc2S(C)(=O)=O)CC1)n1cncn1.
What is the InChIKey of 1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is CYQFLBVONZBVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-13(22-12-18-11-20-22)10-16(23)21-8-5-14(6-9-21)17-15(26(2,24)25)4-3-7-19-17/h3-4,7,11-14H,5-6,8-10H2,1-2H3.
What are the key properties of 1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 377.47 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 110221467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).