3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine

C15H21F2N3S — CID 166963398

IUPAC3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine
SMILESNC(F)(F)CCN1CCC(C2Nc3ccccc3S2)CC1
InChIInChI=1S/C15H21F2N3S/c16-15(17,18)7-10-20-8-5-11(6-9-20)14-19-12-3-1-2-4-13(12)21-14/h1-4,11,14,19H,5-10,18H2
InChIKeyNJVOHZRBWZXXBF-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.18
Rot. Bonds4

About 3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine

3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine (PubChem CID 166963398) has the molecular formula C15H21F2N3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine
PubChem CID166963398
Molecular FormulaC15H21F2N3S
Molecular Weight313.42 g/mol
Exact Mass313.14
IUPAC Name3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine
SMILESNC(F)(F)CCN1CCC(C2Nc3ccccc3S2)CC1
InChIInChI=1S/C15H21F2N3S/c16-15(17,18)7-10-20-8-5-11(6-9-20)14-19-12-3-1-2-4-13(12)21-14/h1-4,11,14,19H,5-10,18H2
InChIKeyNJVOHZRBWZXXBF-UHFFFAOYSA-N
XLogP3.18
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine?
The IUPAC name of 3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine (CID 166963398) is 3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine.
What is the SMILES notation for 3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine?
The canonical SMILES for 3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine is NC(F)(F)CCN1CCC(C2Nc3ccccc3S2)CC1.
What is the InChIKey of 3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine?
The InChIKey is NJVOHZRBWZXXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3S/c16-15(17,18)7-10-20-8-5-11(6-9-20)14-19-12-3-1-2-4-13(12)21-14/h1-4,11,14,19H,5-10,18H2.
What are the key properties of 3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine?
3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine has a molecular weight of 313.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1,1-difluoropropan-1-amine is sourced from PubChem (CID 166963398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).