2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide

C12H15F3N2OS — CID 110443201

IUPAC2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide
SMILESO=C(NCCCc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C12H15F3N2OS/c13-12(14,15)11(18)16-7-3-6-10-17-8-4-1-2-5-9(8)19-10/h1-7H2,(H,16,18)
InChIKeyATSOGLMIPKXZDN-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.63
Rot. Bonds4

About 2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide

2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide (PubChem CID 110443201) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide
PubChem CID110443201
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide
SMILESO=C(NCCCc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C12H15F3N2OS/c13-12(14,15)11(18)16-7-3-6-10-17-8-4-1-2-5-9(8)19-10/h1-7H2,(H,16,18)
InChIKeyATSOGLMIPKXZDN-UHFFFAOYSA-N
XLogP2.63
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-yl)ethan-1-amine
CID 4673867
4,5,6,7-Tetrahydro-2-benzothiazolepropanamine
CID 24261853
2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 71981581
(2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide
CID 95326437
2-ethylsulfinyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 119036673
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide
CID 88558460
N-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide
CID 88558461
N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2,2,2-trifluoroacetamide
CID 123694571
2-(4,4,4-Trifluorobutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 175284783
1-[2-(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 53617014
N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide
CID 56789817
2-(2,2,2-Trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62079319

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide (CID 110443201) is 2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide is O=C(NCCCc1nc2c(s1)CCCC2)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide?
The InChIKey is ATSOGLMIPKXZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c13-12(14,15)11(18)16-7-3-6-10-17-8-4-1-2-5-9(8)19-10/h1-7H2,(H,16,18).
What are the key properties of 2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide?
2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide has a molecular weight of 292.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]acetamide is sourced from PubChem (CID 110443201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).