2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole

C17H22N2S — CID 79826728

IUPAC2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole
SMILESc1ccc2sc(CC3(C4CC4)CCCCCN3)nc2c1
InChIInChI=1S/C17H22N2S/c1-4-10-17(13-8-9-13,18-11-5-1)12-16-19-14-6-2-3-7-15(14)20-16/h2-3,6-7,13,18H,1,4-5,8-12H2
InChIKeyPRCODXCWVVTZSS-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.15
Rot. Bonds3

About 2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole

2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole (PubChem CID 79826728) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole
PubChem CID79826728
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole
SMILESc1ccc2sc(CC3(C4CC4)CCCCCN3)nc2c1
InChIInChI=1S/C17H22N2S/c1-4-10-17(13-8-9-13,18-11-5-1)12-16-19-14-6-2-3-7-15(14)20-16/h2-3,6-7,13,18H,1,4-5,8-12H2
InChIKeyPRCODXCWVVTZSS-UHFFFAOYSA-N
XLogP4.15
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile
CID 113435213
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile
CID 104632299
4-(1,3-benzothiazol-2-ylmethyl)piperidin-4-ol
CID 79818430
4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol
CID 103982930
1-(1,3-benzothiazol-2-ylmethyl)-2-ethylcyclohexan-1-amine
CID 79819494
2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
CID 116580546
2-[(2-bromophenyl)methyl]-2-cyclopropylpyrrolidine
CID 66468305
1-(1,3-benzothiazol-2-ylmethyl)-N-(tetrazolidin-5-yl)cyclopentane-1-carboxamide
CID 134063872
1-(1,3-benzothiazol-2-ylmethyl)-4-methylcyclohexan-1-ol
CID 79818993
[1-(1,3-benzothiazol-2-ylmethyl)cyclopropyl]methanamine
CID 104631899
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole (CID 79826728) is 2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole is c1ccc2sc(CC3(C4CC4)CCCCCN3)nc2c1.
What is the InChIKey of 2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole?
The InChIKey is PRCODXCWVVTZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-4-10-17(13-8-9-13,18-11-5-1)12-16-19-14-6-2-3-7-15(14)20-16/h2-3,6-7,13,18H,1,4-5,8-12H2.
What are the key properties of 2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole?
2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole has a molecular weight of 286.44 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 79826728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).