5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole

C22H27N3S — CID 135135234

IUPAC5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole
SMILESCc1cc(CC2CCCN(Cc3ccc4sc(C)nc4c3)C2)cc(C)n1
InChIInChI=1S/C22H27N3S/c1-15-9-20(10-16(2)23-15)11-18-5-4-8-25(13-18)14-19-6-7-22-21(12-19)24-17(3)26-22/h6-7,9-10,12,18H,4-5,8,11,13-14H2,1-3H3
InChIKeyLVHQYXNXFUZIHB-UHFFFAOYSA-N
MW365.55 g/mol
LogP5.07
Rot. Bonds4

About 5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole

5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole (PubChem CID 135135234) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is 5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole
PubChem CID135135234
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC Name5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole
SMILESCc1cc(CC2CCCN(Cc3ccc4sc(C)nc4c3)C2)cc(C)n1
InChIInChI=1S/C22H27N3S/c1-15-9-20(10-16(2)23-15)11-18-5-4-8-25(13-18)14-19-6-7-22-21(12-19)24-17(3)26-22/h6-7,9-10,12,18H,4-5,8,11,13-14H2,1-3H3
InChIKeyLVHQYXNXFUZIHB-UHFFFAOYSA-N
XLogP5.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole with MolForge

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Related Compounds

4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135268
(3R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-amine
CID 120845998
N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide
CID 146287833
N-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-amine
CID 120838011
4-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135436
2-[[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-6-methoxy-3-methylpyridine
CID 146287948
N-[4-bromo-5-[[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 146284871
5-[[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-1-methylpyrazol-3-amine
CID 146287766
2-[[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-1,8-naphthyridine
CID 146288677
(3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120836368
5-[[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-N-methylpyridine-3-carboxamide
CID 146287978
4-[[1-[(4-bromo-2-ethoxy-1H-imidazol-5-yl)methyl]piperidin-3-yl]methyl]-2,6-dimethylpyridine
CID 146288297

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole (CID 135135234) is 5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole is Cc1cc(CC2CCCN(Cc3ccc4sc(C)nc4c3)C2)cc(C)n1.
What is the InChIKey of 5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole?
The InChIKey is LVHQYXNXFUZIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3S/c1-15-9-20(10-16(2)23-15)11-18-5-4-8-25(13-18)14-19-6-7-22-21(12-19)24-17(3)26-22/h6-7,9-10,12,18H,4-5,8,11,13-14H2,1-3H3.
What are the key properties of 5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole?
5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole has a molecular weight of 365.55 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 135135234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).