N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C28H22F3N3O2S2 — CID 18908491

IUPACN-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESO=C(CSc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C28H22F3N3O2S2/c29-28(30,31)20-10-1-2-11-21(20)33-26(35)17-37-19-9-7-8-18(16-19)32-27(36)34-22-12-3-5-14-24(22)38-25-15-6-4-13-23(25)34/h1-16,22,24H,17H2,(H,32,36)(H,33,35)
InChIKeyHIIHAEBCKUANKW-UHFFFAOYSA-N
MW553.63 g/mol
LogP7.44
Rot. Bonds5

About N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 18908491) has the molecular formula C28H22F3N3O2S2 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
PubChem CID18908491
Molecular FormulaC28H22F3N3O2S2
Molecular Weight553.63 g/mol
Exact Mass553.11
IUPAC NameN-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESO=C(CSc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C28H22F3N3O2S2/c29-28(30,31)20-10-1-2-11-21(20)33-26(35)17-37-19-9-7-8-18(16-19)32-27(36)34-22-12-3-5-14-24(22)38-25-15-6-4-13-23(25)34/h1-16,22,24H,17H2,(H,32,36)(H,33,35)
InChIKeyHIIHAEBCKUANKW-UHFFFAOYSA-N
XLogP7.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908512
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908554
N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299868
ethyl 4-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318495
N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299860
N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18900880
methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18912178
N-[3-[2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18912203
methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18912186
N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908570
N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
CID 18901579
N-[3-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908693

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The IUPAC name of N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 18908491) is N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.
What is the SMILES notation for N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The canonical SMILES for N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is O=C(CSc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The InChIKey is HIIHAEBCKUANKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O2S2/c29-28(30,31)20-10-1-2-11-21(20)33-26(35)17-37-19-9-7-8-18(16-19)32-27(36)34-22-12-3-5-14-24(22)38-25-15-6-4-13-23(25)34/h1-16,22,24H,17H2,(H,32,36)(H,33,35).
What are the key properties of N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 553.63 g/mol, XLogP of 7.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 18908491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).