N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

C15H17F3N2S — CID 107414302

IUPACN-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC1CCC(CNc2nc3cc(C(F)(F)F)ccc3s2)C1
InChIInChI=1S/C15H17F3N2S/c1-9-2-3-10(6-9)8-19-14-20-12-7-11(15(16,17)18)4-5-13(12)21-14/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,19,20)
InChIKeyVYZUNZMFSOFLJB-UHFFFAOYSA-N
MW314.38 g/mol
LogP5.16
Rot. Bonds3

About N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 107414302) has the molecular formula C15H17F3N2S and a molecular weight of 314.38 g/mol. Its IUPAC name is N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID107414302
Molecular FormulaC15H17F3N2S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC NameN-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC1CCC(CNc2nc3cc(C(F)(F)F)ccc3s2)C1
InChIInChI=1S/C15H17F3N2S/c1-9-2-3-10(6-9)8-19-14-20-12-7-11(15(16,17)18)4-5-13(12)21-14/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,19,20)
InChIKeyVYZUNZMFSOFLJB-UHFFFAOYSA-N
XLogP5.16
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.38
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 107414302) is N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is CC1CCC(CNc2nc3cc(C(F)(F)F)ccc3s2)C1.
What is the InChIKey of N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is VYZUNZMFSOFLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2S/c1-9-2-3-10(6-9)8-19-14-20-12-7-11(15(16,17)18)4-5-13(12)21-14/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,19,20).
What are the key properties of N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 314.38 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 107414302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).