3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine

C16H23N3O2S2 — CID 166291121

IUPAC3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine
SMILESCc1nc2ccc(S(=O)(=O)N3CCCCC3CCCN)cc2s1
InChIInChI=1S/C16H23N3O2S2/c1-12-18-15-8-7-14(11-16(15)22-12)23(20,21)19-10-3-2-5-13(19)6-4-9-17/h7-8,11,13H,2-6,9-10,17H2,1H3
InChIKeyQTKGZJSYQOMYIG-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.89
Rot. Bonds5

About 3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine

3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine (PubChem CID 166291121) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine
PubChem CID166291121
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine
SMILESCc1nc2ccc(S(=O)(=O)N3CCCCC3CCCN)cc2s1
InChIInChI=1S/C16H23N3O2S2/c1-12-18-15-8-7-14(11-16(15)22-12)23(20,21)19-10-3-2-5-13(19)6-4-9-17/h7-8,11,13H,2-6,9-10,17H2,1H3
InChIKeyQTKGZJSYQOMYIG-UHFFFAOYSA-N
XLogP2.89
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]ethyl]acetamide
CID 70783277
(2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid
CID 122104757
[6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-yl]hydrazine
CID 99966649
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
3-[1-(3-amino-4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469324
(3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 56913871
2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 42065241
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150
2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 63400723
3-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-amine
CID 63767384
5-[2-(aminomethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline;hydrochloride
CID 119969443
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43958506

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine?
The IUPAC name of 3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine (CID 166291121) is 3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine.
What is the SMILES notation for 3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine?
The canonical SMILES for 3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine is Cc1nc2ccc(S(=O)(=O)N3CCCCC3CCCN)cc2s1.
What is the InChIKey of 3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine?
The InChIKey is QTKGZJSYQOMYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-12-18-15-8-7-14(11-16(15)22-12)23(20,21)19-10-3-2-5-13(19)6-4-9-17/h7-8,11,13H,2-6,9-10,17H2,1H3.
What are the key properties of 3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine?
3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine has a molecular weight of 353.51 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine is sourced from PubChem (CID 166291121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).