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

C18H30N4O2S — CID 3212504

IUPAC1-(2-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCc1nnc(SCC(=O)N2CCCCC2C)n1CC1CCCO1
InChIInChI=1S/C18H30N4O2S/c1-3-7-16-19-20-18(22(16)12-15-9-6-11-24-15)25-13-17(23)21-10-5-4-8-14(21)2/h14-15H,3-13H2,1-2H3
InChIKeyPVMTWPRKGONUHR-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.90
Rot. Bonds7

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

1-(2-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3212504) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3212504
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name1-(2-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCc1nnc(SCC(=O)N2CCCCC2C)n1CC1CCCO1
InChIInChI=1S/C18H30N4O2S/c1-3-7-16-19-20-18(22(16)12-15-9-6-11-24-15)25-13-17(23)21-10-5-4-8-14(21)2/h14-15H,3-13H2,1-2H3
InChIKeyPVMTWPRKGONUHR-UHFFFAOYSA-N
XLogP2.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 656245
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-(2-Methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3212512
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 3212503
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3212504) is 1-(2-methylpiperidin-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-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCCc1nnc(SCC(=O)N2CCCCC2C)n1CC1CCCO1.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is PVMTWPRKGONUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-3-7-16-19-20-18(22(16)12-15-9-6-11-24-15)25-13-17(23)21-10-5-4-8-14(21)2/h14-15H,3-13H2,1-2H3.
What are the key properties of 1-(2-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 366.53 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3212504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).