3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one

C16H22N4O2S — CID 154873885

IUPAC3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCNc1nc2ccccc2s1)N1CCN(CCO)CC1
InChIInChI=1S/C16H22N4O2S/c21-12-11-19-7-9-20(10-8-19)15(22)5-6-17-16-18-13-3-1-2-4-14(13)23-16/h1-4,21H,5-12H2,(H,17,18)
InChIKeyULQYJHWWQMTDKQ-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.23
Rot. Bonds6

About 3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one

3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one (PubChem CID 154873885) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
PubChem CID154873885
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCNc1nc2ccccc2s1)N1CCN(CCO)CC1
InChIInChI=1S/C16H22N4O2S/c21-12-11-19-7-9-20(10-8-19)15(22)5-6-17-16-18-13-3-1-2-4-14(13)23-16/h1-4,21H,5-12H2,(H,17,18)
InChIKeyULQYJHWWQMTDKQ-UHFFFAOYSA-N
XLogP1.23
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzothiazol-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 112683781
N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 60666991
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one
CID 112810638
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;dihydrochloride
CID 18460654
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78800207
bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine
CID 10189257
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47018268
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55636454

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one (CID 154873885) is 3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one is O=C(CCNc1nc2ccccc2s1)N1CCN(CCO)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one?
The InChIKey is ULQYJHWWQMTDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c21-12-11-19-7-9-20(10-8-19)15(22)5-6-17-16-18-13-3-1-2-4-14(13)23-16/h1-4,21H,5-12H2,(H,17,18).
What are the key properties of 3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one has a molecular weight of 334.44 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 154873885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).