2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

C16H21N3S — CID 82741018

IUPAC2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCCc1cccnc1-c1nc2c(s1)C(N)CC(C)(C)C2
InChIInChI=1S/C16H21N3S/c1-4-10-6-5-7-18-13(10)15-19-12-9-16(2,3)8-11(17)14(12)20-15/h5-7,11H,4,8-9,17H2,1-3H3
InChIKeyNHNPHTDKEDYZBH-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.74
Rot. Bonds2

About 2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (PubChem CID 82741018) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
PubChem CID82741018
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCCc1cccnc1-c1nc2c(s1)C(N)CC(C)(C)C2
InChIInChI=1S/C16H21N3S/c1-4-10-6-5-7-18-13(10)15-19-12-9-16(2,3)8-11(17)14(12)20-15/h5-7,11H,4,8-9,17H2,1-3H3
InChIKeyNHNPHTDKEDYZBH-UHFFFAOYSA-N
XLogP3.74
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (CID 82741018) is 2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is CCc1cccnc1-c1nc2c(s1)C(N)CC(C)(C)C2.
What is the InChIKey of 2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The InChIKey is NHNPHTDKEDYZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-4-10-6-5-7-18-13(10)15-19-12-9-16(2,3)8-11(17)14(12)20-15/h5-7,11H,4,8-9,17H2,1-3H3.
What are the key properties of 2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine has a molecular weight of 287.43 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-pyridinyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is sourced from PubChem (CID 82741018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).