(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide

C14H12F6N2O2S — CID 162654935

IUPAC(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C14H12F6N2O2S/c15-13(16,17)7-3-8(14(18,19)20)5-9(4-7)21-12(24)10-6-25-2-1-11(23)22-10/h3-5,10H,1-2,6H2,(H,21,24)(H,22,23)/t10-/m0/s1
InChIKeyNBIIUIHRGWJMKK-JTQLQIEISA-N
MW386.32 g/mol
LogP3.28
Rot. Bonds2

About (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide

(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 162654935) has the molecular formula C14H12F6N2O2S and a molecular weight of 386.32 g/mol. Its IUPAC name is (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID162654935
Molecular FormulaC14H12F6N2O2S
Molecular Weight386.32 g/mol
Exact Mass386.05
IUPAC Name(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C14H12F6N2O2S/c15-13(16,17)7-3-8(14(18,19)20)5-9(4-7)21-12(24)10-6-25-2-1-11(23)22-10/h3-5,10H,1-2,6H2,(H,21,24)(H,22,23)/t10-/m0/s1
InChIKeyNBIIUIHRGWJMKK-JTQLQIEISA-N
XLogP3.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-oxothiomorpholin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 666903
(3R)-N-(3-fluoro-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162651908
(3R)-N-(3,5-dimethylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162648778
2-(diethylamino)-N-[3,5-bis(trifluoromethyl)phenyl]-2-thioxoacetamide
CID 1255654
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 24685268
(3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162651551
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide
CID 11328348
2-acetamido-4-(methylsulfonyl)-N-(3-(trifluoromethyl)phenyl)butanamide
CID 3577153
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methylpropylamino)acetamide
CID 4830485
n-(3,5-Dimethylphenyl)-2-((2,2,2-trifluoroethyl)amino)acetamide
CID 8003012
N-{2-[(3-methylbenzyl)sulfanyl]ethyl}-2-[(methylsulfonyl)-3-(trifluoromethyl)anilino]acetamide
CID 9498417
N-(3-fluoro-4-tolyl)-(R)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986410

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide (CID 162654935) is (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@@H](C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1.
What is the InChIKey of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is NBIIUIHRGWJMKK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H12F6N2O2S/c15-13(16,17)7-3-8(14(18,19)20)5-9(4-7)21-12(24)10-6-25-2-1-11(23)22-10/h3-5,10H,1-2,6H2,(H,21,24)(H,22,23)/t10-/m0/s1.
What are the key properties of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 386.32 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 162654935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).