2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

C18H23N5OS — CID 50956105

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(Cc2nc3ccccc3s2)c1=O
InChIInChI=1S/C18H23N5OS/c1-2-22-16(11-13-7-9-19-10-8-13)21-23(18(22)24)12-17-20-14-5-3-4-6-15(14)25-17/h3-6,13,19H,2,7-12H2,1H3
InChIKeyKVNIEJXMELJCTC-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.26
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 50956105) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID50956105
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(Cc2nc3ccccc3s2)c1=O
InChIInChI=1S/C18H23N5OS/c1-2-22-16(11-13-7-9-19-10-8-13)21-23(18(22)24)12-17-20-14-5-3-4-6-15(14)25-17/h3-6,13,19H,2,7-12H2,1H3
InChIKeyKVNIEJXMELJCTC-UHFFFAOYSA-N
XLogP2.26
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
CID 154892633
2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
CID 154924794
4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one
CID 50949274
2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride
CID 154892433
2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50961232
2-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1,3-benzothiazole
CID 162737709
2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
CID 47060976
4-ethyl-2-methyl-5-[(1-quinoxalin-2-ylpiperidin-4-yl)methyl]-1,2,4-triazol-3-one
CID 56719016
3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70757949
2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 55104966
5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione
CID 104631026
3-(1,3-benzothiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72881914

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 50956105) is 2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is CCn1c(CC2CCNCC2)nn(Cc2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is KVNIEJXMELJCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-2-22-16(11-13-7-9-19-10-8-13)21-23(18(22)24)12-17-20-14-5-3-4-6-15(14)25-17/h3-6,13,19H,2,7-12H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 357.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50956105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).