2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine

C21H31N3S — CID 169112286

IUPAC2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine
SMILESCCC(CC)(CN(C)C)c1nc2cc(C3=NCC(C)CC3)ccc2s1
InChIInChI=1S/C21H31N3S/c1-6-21(7-2,14-24(4)5)20-23-18-12-16(9-11-19(18)25-20)17-10-8-15(3)13-22-17/h9,11-12,15H,6-8,10,13-14H2,1-5H3
InChIKeyXJHOWXJXRXCCCA-UHFFFAOYSA-N
MW357.57 g/mol
LogP5.13
Rot. Bonds6

About 2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine

2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine (PubChem CID 169112286) has the molecular formula C21H31N3S and a molecular weight of 357.57 g/mol. Its IUPAC name is 2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine
PubChem CID169112286
Molecular FormulaC21H31N3S
Molecular Weight357.57 g/mol
Exact Mass357.22
IUPAC Name2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine
SMILESCCC(CC)(CN(C)C)c1nc2cc(C3=NCC(C)CC3)ccc2s1
InChIInChI=1S/C21H31N3S/c1-6-21(7-2,14-24(4)5)20-23-18-12-16(9-11-19(18)25-20)17-10-8-15(3)13-22-17/h9,11-12,15H,6-8,10,13-14H2,1-5H3
InChIKeyXJHOWXJXRXCCCA-UHFFFAOYSA-N
XLogP5.13
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-1-[1-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine
CID 171755952
N-methyl-N-[[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]methyl]propan-2-amine
CID 166022663
2-cyclohexyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazole
CID 166963509
2-[(2,2-dimethyloxetan-3-yl)methyl]-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazole
CID 175470885
2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole
CID 169112319
5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole
CID 175470901
1-methyl-4-[5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazol-2-yl]piperidin-4-ol
CID 169114291
2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole
CID 175470914
1,4-dimethyl-6-[5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazol-2-yl]piperazin-2-one
CID 170082871
tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
CID 165040140
(1S)-2-ethyl-1-methyl-8-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 176910052
2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole
CID 71228887

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine?
The IUPAC name of 2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine (CID 169112286) is 2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine.
What is the SMILES notation for 2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine?
The canonical SMILES for 2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine is CCC(CC)(CN(C)C)c1nc2cc(C3=NCC(C)CC3)ccc2s1.
What is the InChIKey of 2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine?
The InChIKey is XJHOWXJXRXCCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3S/c1-6-21(7-2,14-24(4)5)20-23-18-12-16(9-11-19(18)25-20)17-10-8-15(3)13-22-17/h9,11-12,15H,6-8,10,13-14H2,1-5H3.
What are the key properties of 2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine?
2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine has a molecular weight of 357.57 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N,N-dimethyl-2-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]butan-1-amine is sourced from PubChem (CID 169112286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).