[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone

C16H27N5OS — CID 6489314

IUPAC[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCSc1nnc(C2CCN(C(=O)N3CCCC3)CC2)n1C(C)C
InChIInChI=1S/C16H27N5OS/c1-12(2)21-14(17-18-15(21)23-3)13-6-10-20(11-7-13)16(22)19-8-4-5-9-19/h12-13H,4-11H2,1-3H3
InChIKeyDCZBRSGOIXAACC-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.98
Rot. Bonds3

About [4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone

[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 6489314) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is [4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID6489314
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCSc1nnc(C2CCN(C(=O)N3CCCC3)CC2)n1C(C)C
InChIInChI=1S/C16H27N5OS/c1-12(2)21-14(17-18-15(21)23-3)13-6-10-20(11-7-13)16(22)19-8-4-5-9-19/h12-13H,4-11H2,1-3H3
InChIKeyDCZBRSGOIXAACC-UHFFFAOYSA-N
XLogP2.98
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 3231964
[4-(4-Ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 3231965
[4-(5-Methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 6489303
N-cyclohexyl-4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 3231958
2-[3-(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 6489356
1-(4-Methylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1451354
[3-(4-Ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-piperidin-1-ylmethanone
CID 3231992
2-[(4-Cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 955096
2-[(5-Cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 955205
N-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 6489310
[2-(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-piperidin-1-ylmethanone
CID 6489449
2-[2-(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 6489460

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone (CID 6489314) is [4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone is CSc1nnc(C2CCN(C(=O)N3CCCC3)CC2)n1C(C)C.
What is the InChIKey of [4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DCZBRSGOIXAACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-12(2)21-14(17-18-15(21)23-3)13-6-10-20(11-7-13)16(22)19-8-4-5-9-19/h12-13H,4-11H2,1-3H3.
What are the key properties of [4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone?
[4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 337.49 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 6489314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).