N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide

C15H11F6N3O2S2 — CID 39024284

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1nc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1SCC(N)=O
InChIInChI=1S/C15H11F6N3O2S2/c1-6-12(27-5-10(22)25)28-13(23-6)24-11(26)7-2-8(14(16,17)18)4-9(3-7)15(19,20)21/h2-4H,5H2,1H3,(H2,22,25)(H,23,24,26)
InChIKeyKSSJGCWZALXAOZ-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.32
Rot. Bonds5

About N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 39024284) has the molecular formula C15H11F6N3O2S2 and a molecular weight of 443.39 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID39024284
Molecular FormulaC15H11F6N3O2S2
Molecular Weight443.39 g/mol
Exact Mass443.02
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1nc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1SCC(N)=O
InChIInChI=1S/C15H11F6N3O2S2/c1-6-12(27-5-10(22)25)28-13(23-6)24-11(26)7-2-8(14(16,17)18)4-9(3-7)15(19,20)21/h2-4H,5H2,1H3,(H2,22,25)(H,23,24,26)
InChIKeyKSSJGCWZALXAOZ-UHFFFAOYSA-N
XLogP4.32
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
CID 39024026
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide
CID 39025643
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-6-methylpyridine-2-carboxamide
CID 38585979
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide
CID 39023992
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 38309039
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39026198
3-amino-N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride
CID 119291959
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 38308718
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 55653409
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55774580
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-1H-indazole-3-carboxamide
CID 39025508
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
CID 39025972

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide (CID 39024284) is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide is Cc1nc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1SCC(N)=O.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is KSSJGCWZALXAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6N3O2S2/c1-6-12(27-5-10(22)25)28-13(23-6)24-11(26)7-2-8(14(16,17)18)4-9(3-7)15(19,20)21/h2-4H,5H2,1H3,(H2,22,25)(H,23,24,26).
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 443.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 39024284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).