5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole

C19H21N3S — CID 166246307

IUPAC5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole
SMILESCc1ccc2sc(CN3CCC(Cc4ccncc4)C3)nc2c1
InChIInChI=1S/C19H21N3S/c1-14-2-3-18-17(10-14)21-19(23-18)13-22-9-6-16(12-22)11-15-4-7-20-8-5-15/h2-5,7-8,10,16H,6,9,11-13H2,1H3
InChIKeyVLUIRRZTDLOHLD-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.06
Rot. Bonds4

About 5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole

5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole (PubChem CID 166246307) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole
PubChem CID166246307
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole
SMILESCc1ccc2sc(CN3CCC(Cc4ccncc4)C3)nc2c1
InChIInChI=1S/C19H21N3S/c1-14-2-3-18-17(10-14)21-19(23-18)13-22-9-6-16(12-22)11-15-4-7-20-8-5-15/h2-5,7-8,10,16H,6,9,11-13H2,1H3
InChIKeyVLUIRRZTDLOHLD-UHFFFAOYSA-N
XLogP4.06
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
CID 62309454
5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole
CID 135135234
2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole
CID 79608654
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 97352707
4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol
CID 136529782
2-methoxy-5-[[4-(pyridin-4-ylmethyl)piperidin-1-yl]methyl]pyrimidine
CID 110102779
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
CID 114682379
3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 136562559
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;dihydrochloride
CID 119914687

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole (CID 166246307) is 5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole is Cc1ccc2sc(CN3CCC(Cc4ccncc4)C3)nc2c1.
What is the InChIKey of 5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is VLUIRRZTDLOHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-14-2-3-18-17(10-14)21-19(23-18)13-22-9-6-16(12-22)11-15-4-7-20-8-5-15/h2-5,7-8,10,16H,6,9,11-13H2,1H3.
What are the key properties of 5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole?
5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 323.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 166246307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).