1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H32N4O2S — CID 3212513

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1CC1CCCO1
InChIInChI=1S/C19H32N4O2S/c1-4-7-17-20-21-19(22(17)12-16-10-6-11-25-16)26-13-18(24)23-14(2)8-5-9-15(23)3/h14-16H,4-13H2,1-3H3
InChIKeyMQGXCPHHCIGRFF-UHFFFAOYSA-N
MW380.56 g/mol
LogP3.29
Rot. Bonds7

About 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3212513) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3212513
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1CC1CCCO1
InChIInChI=1S/C19H32N4O2S/c1-4-7-17-20-21-19(22(17)12-16-10-6-11-25-16)26-13-18(24)23-14(2)8-5-9-15(23)3/h14-16H,4-13H2,1-3H3
InChIKeyMQGXCPHHCIGRFF-UHFFFAOYSA-N
XLogP3.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212486
2-[5-Propyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 644603
1-(2,6-Dimethyl-piperidin-1-yl)-2-[4-(3-methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 3212517
N,N-diethyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212494
2-[[4-(2-Methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3212508
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(2-methyl-piperidin-1-yl)-ethanone
CID 3212509
2-[5-Methyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 655570
2-[5-Methyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 3168438
2-[[4-(Oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 3212502
1-(2-Methyl-piperidin-1-yl)-2-[5-propyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 3212504
1-(3-Methyl-piperidin-1-yl)-2-[5-propyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 3212510
1-Morpholin-4-yl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3212520

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3212513) is 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1CC1CCCO1.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MQGXCPHHCIGRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-4-7-17-20-21-19(22(17)12-16-10-6-11-25-16)26-13-18(24)23-14(2)8-5-9-15(23)3/h14-16H,4-13H2,1-3H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 380.56 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3212513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).