2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole

C13H15ClN2S — CID 102960755

IUPAC2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
SMILESCC1CCN(c2nc3ccccc3s2)CC1Cl
InChIInChI=1S/C13H15ClN2S/c1-9-6-7-16(8-10(9)14)13-15-11-4-2-3-5-12(11)17-13/h2-5,9-10H,6-8H2,1H3
InChIKeyBAHNIHXAXAJYIY-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.75
Rot. Bonds1

About 2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole

2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole (PubChem CID 102960755) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
PubChem CID102960755
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
SMILESCC1CCN(c2nc3ccccc3s2)CC1Cl
InChIInChI=1S/C13H15ClN2S/c1-9-6-7-16(8-10(9)14)13-15-11-4-2-3-5-12(11)17-13/h2-5,9-10H,6-8H2,1H3
InChIKeyBAHNIHXAXAJYIY-UHFFFAOYSA-N
XLogP3.75
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
4-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]morpholine
CID 171691387
1-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]ethanol
CID 133397784
2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-1,3-benzothiazole
CID 174497985
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982
1-(1,3-benzothiazol-2-yl)piperidine-3-carbaldehyde
CID 62664339
4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-2,6-dimethylmorpholine
CID 133338553
(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039038
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole (CID 102960755) is 2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole is CC1CCN(c2nc3ccccc3s2)CC1Cl.
What is the InChIKey of 2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole?
The InChIKey is BAHNIHXAXAJYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-9-6-7-16(8-10(9)14)13-15-11-4-2-3-5-12(11)17-13/h2-5,9-10H,6-8H2,1H3.
What are the key properties of 2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole?
2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole has a molecular weight of 266.80 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 102960755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).