2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide

C23H21F6N3O2S2 — CID 170190536

IUPAC2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide
SMILESO=C(NC1C=C(C(F)(F)F)C1)c1ccc(C(F)(F)F)cc1NSc1ccc(N2CCS(=O)CC2)cc1
InChIInChI=1S/C23H21F6N3O2S2/c24-22(25,26)14-1-6-19(21(33)30-16-11-15(12-16)23(27,28)29)20(13-14)31-35-18-4-2-17(3-5-18)32-7-9-36(34)10-8-32/h1-6,11,13,16,31H,7-10,12H2,(H,30,33)
InChIKeyRWQXALWUCGYBEO-UHFFFAOYSA-N
MW549.56 g/mol
LogP5.38
Rot. Bonds6

About 2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide

2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide (PubChem CID 170190536) has the molecular formula C23H21F6N3O2S2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide.

Molecular Properties

Compound Name2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide
PubChem CID170190536
Molecular FormulaC23H21F6N3O2S2
Molecular Weight549.56 g/mol
Exact Mass549.10
IUPAC Name2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide
SMILESO=C(NC1C=C(C(F)(F)F)C1)c1ccc(C(F)(F)F)cc1NSc1ccc(N2CCS(=O)CC2)cc1
InChIInChI=1S/C23H21F6N3O2S2/c24-22(25,26)14-1-6-19(21(33)30-16-11-15(12-16)23(27,28)29)20(13-14)31-35-18-4-2-17(3-5-18)32-7-9-36(34)10-8-32/h1-6,11,13,16,31H,7-10,12H2,(H,30,33)
InChIKeyRWQXALWUCGYBEO-UHFFFAOYSA-N
XLogP5.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
CID 55150925
2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 170190801
methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
CID 142297622
2-bromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 4028135
4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide
CID 170190893
5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
CID 97214039
2,4-dichloro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1397318
2-bromo-N-[(3R)-piperidin-3-yl]-5-(trifluoromethyl)benzamide
CID 104645323
2-chloro-4-fluoro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26880886
2,4-dichloro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2065695
2-bromo-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide
CID 63049440
3-methylsulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 2541397

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide?
The IUPAC name of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide (CID 170190536) is 2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide.
What is the SMILES notation for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide?
The canonical SMILES for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide is O=C(NC1C=C(C(F)(F)F)C1)c1ccc(C(F)(F)F)cc1NSc1ccc(N2CCS(=O)CC2)cc1.
What is the InChIKey of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide?
The InChIKey is RWQXALWUCGYBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O2S2/c24-22(25,26)14-1-6-19(21(33)30-16-11-15(12-16)23(27,28)29)20(13-14)31-35-18-4-2-17(3-5-18)32-7-9-36(34)10-8-32/h1-6,11,13,16,31H,7-10,12H2,(H,30,33).
What are the key properties of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide?
2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide has a molecular weight of 549.56 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide is sourced from PubChem (CID 170190536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).