[1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone

C16H19N7OS — CID 70760236

IUPAC[1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone
SMILESNCCn1cc(C(=O)N2CCN(c3nsc4ccccc34)CC2)nn1
InChIInChI=1S/C16H19N7OS/c17-5-6-23-11-13(18-20-23)16(24)22-9-7-21(8-10-22)15-12-3-1-2-4-14(12)25-19-15/h1-4,11H,5-10,17H2
InChIKeyJTGXJZSSJHWGNZ-UHFFFAOYSA-N
MW357.44 g/mol
LogP0.81
Rot. Bonds4

About [1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone

[1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone (PubChem CID 70760236) has the molecular formula C16H19N7OS and a molecular weight of 357.44 g/mol. Its IUPAC name is [1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone
PubChem CID70760236
Molecular FormulaC16H19N7OS
Molecular Weight357.44 g/mol
Exact Mass357.14
IUPAC Name[1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone
SMILESNCCn1cc(C(=O)N2CCN(c3nsc4ccccc34)CC2)nn1
InChIInChI=1S/C16H19N7OS/c17-5-6-23-11-13(18-20-23)16(24)22-9-7-21(8-10-22)15-12-3-1-2-4-14(12)25-19-15/h1-4,11H,5-10,17H2
InChIKeyJTGXJZSSJHWGNZ-UHFFFAOYSA-N
XLogP0.81
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
(4-phenylpiperazin-1-yl)-[1-[2-(4-phenylpiperazin-1-yl)ethyl]triazol-4-yl]methanone;hydrochloride
CID 142648065
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-methylimidazo[1,2-b]pyridazin-6-yl)methanone
CID 155799655
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 16764503
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-imidazo[1,2-b]pyridazin-6-ylmethanone
CID 146075253
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893
[1-(2-aminoethyl)triazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495450
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155974342
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-5-yl)methanone
CID 162638112
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one
CID 118775576
(3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
CID 97117244

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone (CID 70760236) is [1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone is NCCn1cc(C(=O)N2CCN(c3nsc4ccccc34)CC2)nn1.
What is the InChIKey of [1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone?
The InChIKey is JTGXJZSSJHWGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7OS/c17-5-6-23-11-13(18-20-23)16(24)22-9-7-21(8-10-22)15-12-3-1-2-4-14(12)25-19-15/h1-4,11H,5-10,17H2.
What are the key properties of [1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone?
[1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone has a molecular weight of 357.44 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)triazol-4-yl]-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 70760236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).