N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide

C14H13F3N4OS — CID 177360035

IUPACN-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide
SMILESNc1nc2c(s1)CC(c1ccc(NC(=O)C(F)(F)F)nc1)CC2
InChIInChI=1S/C14H13F3N4OS/c15-14(16,17)12(22)21-11-4-2-8(6-19-11)7-1-3-9-10(5-7)23-13(18)20-9/h2,4,6-7H,1,3,5H2,(H2,18,20)(H,19,21,22)
InChIKeyDQRFPJUKCDVIBG-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.89
Rot. Bonds2

About N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide

N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide (PubChem CID 177360035) has the molecular formula C14H13F3N4OS and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide
PubChem CID177360035
Molecular FormulaC14H13F3N4OS
Molecular Weight342.35 g/mol
Exact Mass342.08
IUPAC NameN-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide
SMILESNc1nc2c(s1)CC(c1ccc(NC(=O)C(F)(F)F)nc1)CC2
InChIInChI=1S/C14H13F3N4OS/c15-14(16,17)12(22)21-11-4-2-8(6-19-11)7-1-3-9-10(5-7)23-13(18)20-9/h2,4,6-7H,1,3,5H2,(H2,18,20)(H,19,21,22)
InChIKeyDQRFPJUKCDVIBG-UHFFFAOYSA-N
XLogP2.89
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide (CID 177360035) is N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide is Nc1nc2c(s1)CC(c1ccc(NC(=O)C(F)(F)F)nc1)CC2.
What is the InChIKey of N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide?
The InChIKey is DQRFPJUKCDVIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4OS/c15-14(16,17)12(22)21-11-4-2-8(6-19-11)7-1-3-9-10(5-7)23-13(18)20-9/h2,4,6-7H,1,3,5H2,(H2,18,20)(H,19,21,22).
What are the key properties of N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide?
N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide has a molecular weight of 342.35 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 177360035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).