1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

C19H22N4S — CID 129400681

IUPAC1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCN(Cc1cccnc1)C[C@@H]1CCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C19H22N4S/c1-22(12-15-5-4-9-20-11-15)13-16-8-10-23(14-16)19-21-17-6-2-3-7-18(17)24-19/h2-7,9,11,16H,8,10,12-14H2,1H3/t16-/m0/s1
InChIKeyWZUJKZIDKXIBIY-INIZCTEOSA-N
MW338.48 g/mol
LogP3.65
Rot. Bonds5

About 1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 129400681) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
PubChem CID129400681
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCN(Cc1cccnc1)C[C@@H]1CCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C19H22N4S/c1-22(12-15-5-4-9-20-11-15)13-16-8-10-23(14-16)19-21-17-6-2-3-7-18(17)24-19/h2-7,9,11,16H,8,10,12-14H2,1H3/t16-/m0/s1
InChIKeyWZUJKZIDKXIBIY-INIZCTEOSA-N
XLogP3.65
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-(1-phenylpyrrolidin-3-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 70713449
1-[(3R)-1-(2-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400686
N-methyl-1-[(3R)-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 129336018
1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400683
3-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 129400687
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
2-(6-methyl-3-pyridinyl)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129401008
1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400680
4-[[methyl(pyridin-3-ylmethyl)amino]methyl]cyclohexan-1-amine
CID 54928175
2-[4-(pyrazin-2-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole
CID 154575945
1-[(3S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400764

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (CID 129400681) is 1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is CN(Cc1cccnc1)C[C@@H]1CCN(c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is WZUJKZIDKXIBIY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N4S/c1-22(12-15-5-4-9-20-11-15)13-16-8-10-23(14-16)19-21-17-6-2-3-7-18(17)24-19/h2-7,9,11,16H,8,10,12-14H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 338.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 129400681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).