1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine

C16H23N3S — CID 79818614

IUPAC1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
SMILESCC(C)(C(N)Cc1nc2ccccc2s1)N1CCCC1
InChIInChI=1S/C16H23N3S/c1-16(2,19-9-5-6-10-19)14(17)11-15-18-12-7-3-4-8-13(12)20-15/h3-4,7-8,14H,5-6,9-11,17H2,1-2H3
InChIKeyDUAIKTHYDBSUDC-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.04
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine

1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine (PubChem CID 79818614) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
PubChem CID79818614
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
SMILESCC(C)(C(N)Cc1nc2ccccc2s1)N1CCCC1
InChIInChI=1S/C16H23N3S/c1-16(2,19-9-5-6-10-19)14(17)11-15-18-12-7-3-4-8-13(12)20-15/h3-4,7-8,14H,5-6,9-11,17H2,1-2H3
InChIKeyDUAIKTHYDBSUDC-UHFFFAOYSA-N
XLogP3.04
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-cyclobutylethanamine
CID 43118643
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-amine
CID 105016121
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
2-(1,3-benzothiazol-2-yl)-1-(3-methylthiophen-2-yl)ethanamine
CID 43118621
[1-(1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropan-2-yl]hydrazine
CID 105226468
1-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)propan-2-amine
CID 79818773
1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine
CID 114222019
1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)-3-methylpentan-2-ol
CID 79818294
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine (CID 79818614) is 1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine is CC(C)(C(N)Cc1nc2ccccc2s1)N1CCCC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine?
The InChIKey is DUAIKTHYDBSUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-16(2,19-9-5-6-10-19)14(17)11-15-18-12-7-3-4-8-13(12)20-15/h3-4,7-8,14H,5-6,9-11,17H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine?
1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine has a molecular weight of 289.45 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine is sourced from PubChem (CID 79818614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).