2-[(3S)-piperidin-3-yl]-1,3-benzothiazole

C12H14N2S — CID 2121164

IUPAC2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
SMILESc1ccc2sc([C@H]3CCCNC3)nc2c1
InChIInChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2/t9-/m0/s1
InChIKeyPXPKASSSZWCUJE-VIFPVBQESA-N
MW218.32 g/mol
LogP2.76
Rot. Bonds1

About 2-[(3S)-piperidin-3-yl]-1,3-benzothiazole

2-[(3S)-piperidin-3-yl]-1,3-benzothiazole (PubChem CID 2121164) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-[(3S)-piperidin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
PubChem CID2121164
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
SMILESc1ccc2sc([C@H]3CCCNC3)nc2c1
InChIInChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2/t9-/m0/s1
InChIKeyPXPKASSSZWCUJE-VIFPVBQESA-N
XLogP2.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-piperidin-3-yl-1,3-benzothiazole
CID 79528193
4-methyl-2-piperidin-3-yl-1,3-benzothiazole
CID 79147053
CID 174477252
CID 174477252
carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium
CID 162273563
2-piperidin-3-ylsulfonyl-1,3-benzothiazole
CID 71645533
5-chloro-2-pyrrolidin-3-yl-1,3-benzothiazole
CID 63030611
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
N-methyl-N-[(3R)-piperidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71640920
2-piperidin-3-ylsulfinyl-1,3-benzothiazole;hydrochloride
CID 71645990
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
2-(2-piperidin-3-ylethylsulfanyl)-1,3-benzothiazole
CID 62358217
N-(1,3-benzothiazol-2-ylmethyl)-1-piperidin-3-ylmethanamine
CID 80553613

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-piperidin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3S)-piperidin-3-yl]-1,3-benzothiazole (CID 2121164) is 2-[(3S)-piperidin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3S)-piperidin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3S)-piperidin-3-yl]-1,3-benzothiazole is c1ccc2sc([C@H]3CCCNC3)nc2c1.
What is the InChIKey of 2-[(3S)-piperidin-3-yl]-1,3-benzothiazole?
The InChIKey is PXPKASSSZWCUJE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2/t9-/m0/s1.
What are the key properties of 2-[(3S)-piperidin-3-yl]-1,3-benzothiazole?
2-[(3S)-piperidin-3-yl]-1,3-benzothiazole has a molecular weight of 218.32 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-piperidin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 2121164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).