2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone

C16H27N5OS — CID 6489460

IUPAC2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCSc1nnc(C2CCCN2CC(=O)N2CCCC(C)C2)n1C
InChIInChI=1S/C16H27N5OS/c1-12-6-4-9-21(10-12)14(22)11-20-8-5-7-13(20)15-17-18-16(23-3)19(15)2/h12-13H,4-11H2,1-3H3
InChIKeyCILPBNNIOPYIIV-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.93
Rot. Bonds4

About 2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone

2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 6489460) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID6489460
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCSc1nnc(C2CCCN2CC(=O)N2CCCC(C)C2)n1C
InChIInChI=1S/C16H27N5OS/c1-12-6-4-9-21(10-12)14(22)11-20-8-5-7-13(20)15-17-18-16(23-3)19(15)2/h12-13H,4-11H2,1-3H3
InChIKeyCILPBNNIOPYIIV-UHFFFAOYSA-N
XLogP1.93
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone (CID 6489460) is 2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone is CSc1nnc(C2CCCN2CC(=O)N2CCCC(C)C2)n1C.
What is the InChIKey of 2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is CILPBNNIOPYIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-12-6-4-9-21(10-12)14(22)11-20-8-5-7-13(20)15-17-18-16(23-3)19(15)2/h12-13H,4-11H2,1-3H3.
What are the key properties of 2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 337.49 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 6489460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).