2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C17H22N4OS — CID 155974342

IUPAC2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2nsc3ccccc23)CC1)N1CCCC1
InChIInChI=1S/C17H22N4OS/c22-16(20-7-3-4-8-20)13-19-9-11-21(12-10-19)17-14-5-1-2-6-15(14)23-18-17/h1-2,5-6H,3-4,7-13H2
InChIKeyYLGMQFOKEQLXKD-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.04
Rot. Bonds3

About 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 155974342) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID155974342
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2nsc3ccccc23)CC1)N1CCCC1
InChIInChI=1S/C17H22N4OS/c22-16(20-7-3-4-8-20)13-19-9-11-21(12-10-19)17-14-5-1-2-6-15(14)23-18-17/h1-2,5-6H,3-4,7-13H2
InChIKeyYLGMQFOKEQLXKD-UHFFFAOYSA-N
XLogP2.04
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-N-pyridin-2-ylacetamide
CID 70254311
2-[4-(4-methylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31921028
2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 39950031
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
(3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
CID 97117244
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate
CID 125390269
N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]cyclopentanecarboxamide
CID 91497065
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one
CID 118775576
2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione
CID 67444593

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 155974342) is 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(c2nsc3ccccc23)CC1)N1CCCC1.
What is the InChIKey of 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is YLGMQFOKEQLXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c22-16(20-7-3-4-8-20)13-19-9-11-21(12-10-19)17-14-5-1-2-6-15(14)23-18-17/h1-2,5-6H,3-4,7-13H2.
What are the key properties of 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 330.46 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155974342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).