2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole

C16H22N4S — CID 52991413

IUPAC2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole
SMILESc1ccc2sc(CN3CCC(C4CCNN4)CC3)nc2c1
InChIInChI=1S/C16H22N4S/c1-2-4-15-14(3-1)18-16(21-15)11-20-9-6-12(7-10-20)13-5-8-17-19-13/h1-4,12-13,17,19H,5-11H2
InChIKeyOFGYOFRKDSNFQV-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.37
Rot. Bonds3

About 2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole

2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole (PubChem CID 52991413) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole
PubChem CID52991413
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole
SMILESc1ccc2sc(CN3CCC(C4CCNN4)CC3)nc2c1
InChIInChI=1S/C16H22N4S/c1-2-4-15-14(3-1)18-16(21-15)11-20-9-6-12(7-10-20)13-5-8-17-19-13/h1-4,12-13,17,19H,5-11H2
InChIKeyOFGYOFRKDSNFQV-UHFFFAOYSA-N
XLogP2.37
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 65449041
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
CID 114682379
2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole
CID 86275729
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8693532
4-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-methylpyridin-2-one
CID 138381620
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride
CID 120834995

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole (CID 52991413) is 2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole is c1ccc2sc(CN3CCC(C4CCNN4)CC3)nc2c1.
What is the InChIKey of 2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole?
The InChIKey is OFGYOFRKDSNFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-2-4-15-14(3-1)18-16(21-15)11-20-9-6-12(7-10-20)13-5-8-17-19-13/h1-4,12-13,17,19H,5-11H2.
What are the key properties of 2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole?
2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole has a molecular weight of 302.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 52991413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).