1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole

C20H31N3S — CID 178053049

IUPAC1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole
SMILESCC1CCCN(C)C1.CN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C13H16N2S.C7H15N/c1-15-8-6-10(7-9-15)13-14-11-4-2-3-5-12(11)16-13;1-7-4-3-5-8(2)6-7/h2-5,10H,6-9H2,1H3;7H,3-6H2,1-2H3
InChIKeyDMCOBNCJDRPVAD-UHFFFAOYSA-N
MW345.56 g/mol
LogP4.45
Rot. Bonds1

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

1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole (PubChem CID 178053049) has the molecular formula C20H31N3S and a molecular weight of 345.56 g/mol. Its IUPAC name is 1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole
PubChem CID178053049
Molecular FormulaC20H31N3S
Molecular Weight345.56 g/mol
Exact Mass345.22
IUPAC Name1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole
SMILESCC1CCCN(C)C1.CN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C13H16N2S.C7H15N/c1-15-8-6-10(7-9-15)13-14-11-4-2-3-5-12(11)16-13;1-7-4-3-5-8(2)6-7/h2-5,10H,6-9H2,1H3;7H,3-6H2,1-2H3
InChIKeyDMCOBNCJDRPVAD-UHFFFAOYSA-N
XLogP4.45
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole
CID 169112832
2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223527
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 8651455
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9336851
2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole
CID 169112728
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
(2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde
CID 169112369
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1429688
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole?
The IUPAC name of 1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole (CID 178053049) is 1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole is CC1CCCN(C)C1.CN1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole?
The InChIKey is DMCOBNCJDRPVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S.C7H15N/c1-15-8-6-10(7-9-15)13-14-11-4-2-3-5-12(11)16-13;1-7-4-3-5-8(2)6-7/h2-5,10H,6-9H2,1H3;7H,3-6H2,1-2H3.
What are the key properties of 1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole?
1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole has a molecular weight of 345.56 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 178053049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).