1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H26N4O2S — CID 1005602

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)N2[C@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C19H26N4O2S/c1-13-6-5-7-14(2)22(13)18(24)12-26-19-21-20-15(3)23(19)16-8-10-17(25-4)11-9-16/h8-11,13-14H,5-7,12H2,1-4H3/t13-,14+
InChIKeyVMNVVTQMPPJTRF-OKILXGFUSA-N
MW374.51 g/mol
LogP3.47
Rot. Bonds5

About 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1005602) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1005602
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)N2[C@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C19H26N4O2S/c1-13-6-5-7-14(2)22(13)18(24)12-26-19-21-20-15(3)23(19)16-8-10-17(25-4)11-9-16/h8-11,13-14H,5-7,12H2,1-4H3/t13-,14+
InChIKeyVMNVVTQMPPJTRF-OKILXGFUSA-N
XLogP3.47
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005672
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1081387
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1081386
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 26916451
1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138475
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2389910
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42973387
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907929
N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51165930
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3623539

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1005602) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(C)nnc2SCC(=O)N2[C@H](C)CCC[C@@H]2C)cc1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VMNVVTQMPPJTRF-OKILXGFUSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-13-6-5-7-14(2)22(13)18(24)12-26-19-21-20-15(3)23(19)16-8-10-17(25-4)11-9-16/h8-11,13-14H,5-7,12H2,1-4H3/t13-,14+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 374.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1005602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).