[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone

C18H31N5O3S — CID 72848665

IUPAC[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C18H31N5O3S/c1-4-23-16(13-21(2)3)19-20-17(23)14-5-9-22(10-6-14)18(24)15-7-11-27(25,26)12-8-15/h14-15H,4-13H2,1-3H3
InChIKeyUXQWHLYLWLYDHX-UHFFFAOYSA-N
MW397.55 g/mol
LogP0.89
Rot. Bonds5

About [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone

[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 72848665) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID72848665
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC Name[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C18H31N5O3S/c1-4-23-16(13-21(2)3)19-20-17(23)14-5-9-22(10-6-14)18(24)15-7-11-27(25,26)12-8-15/h14-15H,4-13H2,1-3H3
InChIKeyUXQWHLYLWLYDHX-UHFFFAOYSA-N
XLogP0.89
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone with MolForge

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Related Compounds

cyclopentyl-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70786110
propyl 4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70710358
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethane-1,2-dione
CID 70716578
[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 70709309
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 72851249
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72932896
cyclopentyl-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70765363
cyclopropyl-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70752240
[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-cyclopropylmethanone
CID 72907262
cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70750964
1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone
CID 110850378
(1,1-dioxothian-4-yl)-piperidin-1-ylmethanone
CID 110848852

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 72848665) is [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone is CCn1c(CN(C)C)nnc1C1CCN(C(=O)C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is UXQWHLYLWLYDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-4-23-16(13-21(2)3)19-20-17(23)14-5-9-22(10-6-14)18(24)15-7-11-27(25,26)12-8-15/h14-15H,4-13H2,1-3H3.
What are the key properties of [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 397.55 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 72848665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).