1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C13H12F3N3O2S — CID 119719194

IUPAC1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESNC1(C(=O)Nc2nc3ccc(OCC(F)(F)F)cc3s2)CC1
InChIInChI=1S/C13H12F3N3O2S/c14-13(15,16)6-21-7-1-2-8-9(5-7)22-11(18-8)19-10(20)12(17)3-4-12/h1-2,5H,3-4,6,17H2,(H,18,19,20)
InChIKeyQPAMFTBTTZTYHY-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.67
Rot. Bonds4

About 1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 119719194) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID119719194
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESNC1(C(=O)Nc2nc3ccc(OCC(F)(F)F)cc3s2)CC1
InChIInChI=1S/C13H12F3N3O2S/c14-13(15,16)6-21-7-1-2-8-9(5-7)22-11(18-8)19-10(20)12(17)3-4-12/h1-2,5H,3-4,6,17H2,(H,18,19,20)
InChIKeyQPAMFTBTTZTYHY-UHFFFAOYSA-N
XLogP2.67
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclobutane-1-carboxamide
CID 122624961
2-amino-2-methyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pentanamide;hydrochloride
CID 119719229
4-ethyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide
CID 39051458
5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide
CID 55675885
2-pyrrolidin-2-yl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119719224
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119719212
2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 39055134
1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide
CID 122624931
1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyrazole-4-carboxamide
CID 55655843
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 39054968
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide
CID 39055007

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 119719194) is 1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is NC1(C(=O)Nc2nc3ccc(OCC(F)(F)F)cc3s2)CC1.
What is the InChIKey of 1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is QPAMFTBTTZTYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c14-13(15,16)6-21-7-1-2-8-9(5-7)22-11(18-8)19-10(20)12(17)3-4-12/h1-2,5H,3-4,6,17H2,(H,18,19,20).
What are the key properties of 1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 331.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 119719194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).