2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole

C19H25N3S — CID 169112319

IUPAC2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole
SMILESC[C@H]1CCC(c2ccc3sc([C@@H]4CN(C)C[C@H]4C)nc3c2)=NC1
InChIInChI=1S/C19H25N3S/c1-12-4-6-16(20-9-12)14-5-7-18-17(8-14)21-19(23-18)15-11-22(3)10-13(15)2/h5,7-8,12-13,15H,4,6,9-11H2,1-3H3/t12-,13+,15+/m0/s1
InChIKeyMGJNZNLAVNNHNQ-GZBFAFLISA-N
MW327.50 g/mol
LogP4.18
Rot. Bonds2

About 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole

2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole (PubChem CID 169112319) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole
PubChem CID169112319
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole
SMILESC[C@H]1CCC(c2ccc3sc([C@@H]4CN(C)C[C@H]4C)nc3c2)=NC1
InChIInChI=1S/C19H25N3S/c1-12-4-6-16(20-9-12)14-5-7-18-17(8-14)21-19(23-18)15-11-22(3)10-13(15)2/h5,7-8,12-13,15H,4,6,9-11H2,1-3H3/t12-,13+,15+/m0/s1
InChIKeyMGJNZNLAVNNHNQ-GZBFAFLISA-N
XLogP4.18
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-cyclohexyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazole
CID 166963509
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
N-methyl-N-[[5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazol-2-yl]methyl]propan-2-amine
CID 166022663
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-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
2-[(2,2-dimethyloxetan-3-yl)methyl]-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazole
CID 175470885
2-[4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]-1,3-benzothiazole
CID 175470914
2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]indazole
CID 170056037
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
6-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(oxan-4-yl)indazole
CID 169112537

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole (CID 169112319) is 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole is C[C@H]1CCC(c2ccc3sc([C@@H]4CN(C)C[C@H]4C)nc3c2)=NC1.
What is the InChIKey of 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole?
The InChIKey is MGJNZNLAVNNHNQ-GZBFAFLISA-N. The full InChI is InChI=1S/C19H25N3S/c1-12-4-6-16(20-9-12)14-5-7-18-17(8-14)21-19(23-18)15-11-22(3)10-13(15)2/h5,7-8,12-13,15H,4,6,9-11H2,1-3H3/t12-,13+,15+/m0/s1.
What are the key properties of 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole?
2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole has a molecular weight of 327.50 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole is sourced from PubChem (CID 169112319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).