4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C18H21N5O2S — CID 50971877

IUPAC4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C(=O)c3ccc4sc(C)nc4c3)CC2)n[nH]c1=O
InChIInChI=1S/C18H21N5O2S/c1-3-23-16(20-21-18(23)25)12-6-8-22(9-7-12)17(24)13-4-5-15-14(10-13)19-11(2)26-15/h4-5,10,12H,3,6-9H2,1-2H3,(H,21,25)
InChIKeyHKYLDRSFOXXHDZ-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.53
Rot. Bonds3

About 4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 50971877) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID50971877
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C(=O)c3ccc4sc(C)nc4c3)CC2)n[nH]c1=O
InChIInChI=1S/C18H21N5O2S/c1-3-23-16(20-21-18(23)25)12-6-8-22(9-7-12)17(24)13-4-5-15-14(10-13)19-11(2)26-15/h4-5,10,12H,3,6-9H2,1-2H3,(H,21,25)
InChIKeyHKYLDRSFOXXHDZ-UHFFFAOYSA-N
XLogP2.53
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-ethyl-3-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56717870
5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 138001743
7-[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3-methylquinazolin-4-one
CID 56702148
3-[1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 56712868
3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one;hydrochloride
CID 154892223
3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-methyl-5-phenyl-1H-pyridin-2-one
CID 167769575
4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72841928
3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91906942
3-[1-[3-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 56713056
7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
CID 52659839
4-ethyl-3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 136515190
4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56722850

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 50971877) is 4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is CCn1c(C2CCN(C(=O)c3ccc4sc(C)nc4c3)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is HKYLDRSFOXXHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-3-23-16(20-21-18(23)25)12-6-8-22(9-7-12)17(24)13-4-5-15-14(10-13)19-11(2)26-15/h4-5,10,12H,3,6-9H2,1-2H3,(H,21,25).
What are the key properties of 4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 371.47 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50971877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).