5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole

C23H33N3S — CID 175470901

IUPAC5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole
SMILESCC1CCC(c2ccc3sc(C4CCN(C)C(C)(C)C4(C)C)nc3c2)=NC1
InChIInChI=1S/C23H33N3S/c1-15-7-9-18(24-14-15)16-8-10-20-19(13-16)25-21(27-20)17-11-12-26(6)23(4,5)22(17,2)3/h8,10,13,15,17H,7,9,11-12,14H2,1-6H3
InChIKeyAGVJUWHUQZOFPB-UHFFFAOYSA-N
MW383.61 g/mol
LogP5.74
Rot. Bonds2

About 5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole

5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole (PubChem CID 175470901) has the molecular formula C23H33N3S and a molecular weight of 383.61 g/mol. Its IUPAC name is 5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole
PubChem CID175470901
Molecular FormulaC23H33N3S
Molecular Weight383.61 g/mol
Exact Mass383.24
IUPAC Name5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole
SMILESCC1CCC(c2ccc3sc(C4CCN(C)C(C)(C)C4(C)C)nc3c2)=NC1
InChIInChI=1S/C23H33N3S/c1-15-7-9-18(24-14-15)16-8-10-20-19(13-16)25-21(27-20)17-11-12-26(6)23(4,5)22(17,2)3/h8,10,13,15,17H,7,9,11-12,14H2,1-6H3
InChIKeyAGVJUWHUQZOFPB-UHFFFAOYSA-N
XLogP5.74
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.61
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole
CID 169112319
2-cyclohexyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazole
CID 166963509
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
1-methyl-4-[5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazol-2-yl]piperidin-4-ol
CID 169114291
N,N-dimethyl-1-[1-[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine
CID 171755952
2-[(2,2-dimethyloxetan-3-yl)methyl]-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazole
CID 175470885
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
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-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole
CID 175470914
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
2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]indazole
CID 170056037
(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

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole?
The IUPAC name of 5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole (CID 175470901) is 5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole is CC1CCC(c2ccc3sc(C4CCN(C)C(C)(C)C4(C)C)nc3c2)=NC1.
What is the InChIKey of 5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole?
The InChIKey is AGVJUWHUQZOFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3S/c1-15-7-9-18(24-14-15)16-8-10-20-19(13-16)25-21(27-20)17-11-12-26(6)23(4,5)22(17,2)3/h8,10,13,15,17H,7,9,11-12,14H2,1-6H3.
What are the key properties of 5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole?
5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole has a molecular weight of 383.61 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 175470901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).