N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide

C16H11F3N2O2S2 — CID 91408055

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
SMILESO=C(NCCc1nc2ccccc2s1)c1ccc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C16H11F3N2O2S2/c17-16(18,19)14(22)11-5-6-12(24-11)15(23)20-8-7-13-21-9-3-1-2-4-10(9)25-13/h1-6H,7-8H2,(H,20,23)
InChIKeyIAACKYUPWWYRBP-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.08
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide (PubChem CID 91408055) has the molecular formula C16H11F3N2O2S2 and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
PubChem CID91408055
Molecular FormulaC16H11F3N2O2S2
Molecular Weight384.40 g/mol
Exact Mass384.02
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
SMILESO=C(NCCc1nc2ccccc2s1)c1ccc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C16H11F3N2O2S2/c17-16(18,19)14(22)11-5-6-12(24-11)15(23)20-8-7-13-21-9-3-1-2-4-10(9)25-13/h1-6H,7-8H2,(H,20,23)
InChIKeyIAACKYUPWWYRBP-UHFFFAOYSA-N
XLogP4.08
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-N-[2-(1,3-benzothiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 39996788
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 46823899
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
CID 46823819
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methylpropanamide;hydrochloride
CID 119272618
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(difluoromethoxy)benzamide
CID 46823890
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
3-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 119692188
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-pyrazol-1-ylbenzamide
CID 86991844
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide (CID 91408055) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide is O=C(NCCc1nc2ccccc2s1)c1ccc(C(=O)C(F)(F)F)s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide?
The InChIKey is IAACKYUPWWYRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S2/c17-16(18,19)14(22)11-5-6-12(24-11)15(23)20-8-7-13-21-9-3-1-2-4-10(9)25-13/h1-6H,7-8H2,(H,20,23).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide has a molecular weight of 384.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide is sourced from PubChem (CID 91408055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).