1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine

C16H17N3S — CID 105169783

IUPAC1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine
SMILESNC(CCc1cccnc1)Cc1nc2ccccc2s1
InChIInChI=1S/C16H17N3S/c17-13(8-7-12-4-3-9-18-11-12)10-16-19-14-5-1-2-6-15(14)20-16/h1-6,9,11,13H,7-8,10,17H2
InChIKeyKPAITTMICZUEBA-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.19
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine

1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine (PubChem CID 105169783) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine
PubChem CID105169783
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine
SMILESNC(CCc1cccnc1)Cc1nc2ccccc2s1
InChIInChI=1S/C16H17N3S/c17-13(8-7-12-4-3-9-18-11-12)10-16-19-14-5-1-2-6-15(14)20-16/h1-6,9,11,13H,7-8,10,17H2
InChIKeyKPAITTMICZUEBA-UHFFFAOYSA-N
XLogP3.19
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine
CID 43118679
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
1-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)propan-2-amine
CID 79818773
1-(5-chlorothiophen-2-yl)-4-pyridin-3-ylbutan-2-amine
CID 105135401
1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine
CID 79819344
1-(4-ethylphenyl)-4-pyridin-3-ylbutan-2-amine
CID 105101899
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine
CID 103148841
1-pyridin-3-ylhexan-3-amine
CID 64506028
1-(1,3-benzothiazol-2-yl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 79826359
1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine
CID 105016124
6-methyl-1-pyridin-3-ylheptan-3-amine
CID 105127244

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine (CID 105169783) is 1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine is NC(CCc1cccnc1)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine?
The InChIKey is KPAITTMICZUEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c17-13(8-7-12-4-3-9-18-11-12)10-16-19-14-5-1-2-6-15(14)20-16/h1-6,9,11,13H,7-8,10,17H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine?
1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine has a molecular weight of 283.40 g/mol, XLogP of 3.19, 5 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)-4-pyridin-3-ylbutan-2-amine is sourced from PubChem (CID 105169783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).