N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine

C20H24N4O2S2 — CID 9030317

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine
SMILESC[C@@H](c1nc2ccccc2s1)N(C)c1ccc(S(=O)(=O)N2CCCCC2)cn1
InChIInChI=1S/C20H24N4O2S2/c1-15(20-22-17-8-4-5-9-18(17)27-20)23(2)19-11-10-16(14-21-19)28(25,26)24-12-6-3-7-13-24/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3/t15-/m0/s1
InChIKeyIILFHMYPRPOKAG-HNNXBMFYSA-N
MW416.57 g/mol
LogP4.06
Rot. Bonds5

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine (PubChem CID 9030317) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine
PubChem CID9030317
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine
SMILESC[C@@H](c1nc2ccccc2s1)N(C)c1ccc(S(=O)(=O)N2CCCCC2)cn1
InChIInChI=1S/C20H24N4O2S2/c1-15(20-22-17-8-4-5-9-18(17)27-20)23(2)19-11-10-16(14-21-19)28(25,26)24-12-6-3-7-13-24/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3/t15-/m0/s1
InChIKeyIILFHMYPRPOKAG-HNNXBMFYSA-N
XLogP4.06
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]pyridine-3-sulfonamide
CID 9030415
2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 34041712
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 32681682
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide
CID 41075544
2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 43031251
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823413
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 8568016
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide
CID 8802123
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
CID 8801960
N-methyl-N-(4-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 78805459
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide
CID 24532413
2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 41199036

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine (CID 9030317) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine is C[C@@H](c1nc2ccccc2s1)N(C)c1ccc(S(=O)(=O)N2CCCCC2)cn1.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine?
The InChIKey is IILFHMYPRPOKAG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-15(20-22-17-8-4-5-9-18(17)27-20)23(2)19-11-10-16(14-21-19)28(25,26)24-12-6-3-7-13-24/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine has a molecular weight of 416.57 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine is sourced from PubChem (CID 9030317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).