2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole

C18H21N3S — CID 57032536

IUPAC2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole
SMILESCCCCC(Cc1ncccn1)Cc1nc2ccccc2s1
InChIInChI=1S/C18H21N3S/c1-2-3-7-14(12-17-19-10-6-11-20-17)13-18-21-15-8-4-5-9-16(15)22-18/h4-6,8-11,14H,2-3,7,12-13H2,1H3
InChIKeyFPQMTORLBALZKK-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.68
Rot. Bonds7

About 2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole

2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole (PubChem CID 57032536) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole
PubChem CID57032536
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole
SMILESCCCCC(Cc1ncccn1)Cc1nc2ccccc2s1
InChIInChI=1S/C18H21N3S/c1-2-3-7-14(12-17-19-10-6-11-20-17)13-18-21-15-8-4-5-9-16(15)22-18/h4-6,8-11,14H,2-3,7,12-13H2,1H3
InChIKeyFPQMTORLBALZKK-UHFFFAOYSA-N
XLogP4.68
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)hexan-2-ylhydrazine
CID 105245702
2-(2-chloroheptyl)-1,3-benzothiazole
CID 66459330
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
2-(1,3-benzothiazol-2-yl)-N-methyl-1-pyrimidin-2-ylethanamine
CID 79819181
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773
1-(1,3-benzothiazol-2-yl)-N-methyl-3-pyridin-2-ylpropan-2-amine
CID 79818939
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
CID 43125597
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
2-[2-(bromomethyl)-4-methylpentyl]-1,3-benzothiazole
CID 104632450
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylhexanamide
CID 60937392

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole (CID 57032536) is 2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole is CCCCC(Cc1ncccn1)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole?
The InChIKey is FPQMTORLBALZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-2-3-7-14(12-17-19-10-6-11-20-17)13-18-21-15-8-4-5-9-16(15)22-18/h4-6,8-11,14H,2-3,7,12-13H2,1H3.
What are the key properties of 2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole?
2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole has a molecular weight of 311.45 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyrimidin-2-ylmethyl)hexyl]-1,3-benzothiazole is sourced from PubChem (CID 57032536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).