1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C16H21N5OS — CID 1155017

IUPAC1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC[C@H]1CCCN(C(=O)CSc2nnc(-c3ccncc3)n2C)C1
InChIInChI=1S/C16H21N5OS/c1-12-4-3-9-21(10-12)14(22)11-23-16-19-18-15(20(16)2)13-5-7-17-8-6-13/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m0/s1
InChIKeyQZJOUFGBFZOQJO-LBPRGKRZSA-N
MW331.44 g/mol
LogP2.23
Rot. Bonds4

About 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1155017) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID1155017
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC[C@H]1CCCN(C(=O)CSc2nnc(-c3ccncc3)n2C)C1
InChIInChI=1S/C16H21N5OS/c1-12-4-3-9-21(10-12)14(22)11-23-16-19-18-15(20(16)2)13-5-7-17-8-6-13/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m0/s1
InChIKeyQZJOUFGBFZOQJO-LBPRGKRZSA-N
XLogP2.23
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7421158
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7555816
N-[4-[4-methyl-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139827
N-[4-[4-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139824
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3181060
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 857600
1-[(2S)-2-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2699902
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7690618
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 55029412
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7841263
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1155017) is 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C[C@H]1CCCN(C(=O)CSc2nnc(-c3ccncc3)n2C)C1.
What is the InChIKey of 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QZJOUFGBFZOQJO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-12-4-3-9-21(10-12)14(22)11-23-16-19-18-15(20(16)2)13-5-7-17-8-6-13/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 331.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1155017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).