N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C28H24N4O3S2 — CID 18908554

IUPACN-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESNC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)cc1
InChIInChI=1S/C28H24N4O3S2/c29-27(34)18-12-14-19(15-13-18)30-26(33)17-36-21-7-5-6-20(16-21)31-28(35)32-22-8-1-3-10-24(22)37-25-11-4-2-9-23(25)32/h1-16,22,24H,17H2,(H2,29,34)(H,30,33)(H,31,35)
InChIKeyGIFJWESLUXNDON-UHFFFAOYSA-N
MW528.66 g/mol
LogP5.52
Rot. Bonds6

About N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 18908554) has the molecular formula C28H24N4O3S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
PubChem CID18908554
Molecular FormulaC28H24N4O3S2
Molecular Weight528.66 g/mol
Exact Mass528.13
IUPAC NameN-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESNC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)cc1
InChIInChI=1S/C28H24N4O3S2/c29-27(34)18-12-14-19(15-13-18)30-26(33)17-36-21-7-5-6-20(16-21)31-28(35)32-22-8-1-3-10-24(22)37-25-11-4-2-9-23(25)32/h1-16,22,24H,17H2,(H2,29,34)(H,30,33)(H,31,35)
InChIKeyGIFJWESLUXNDON-UHFFFAOYSA-N
XLogP5.52
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908491
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
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]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18912178
butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18908703
N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908570
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-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908641

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The IUPAC name of N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 18908554) is N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.
What is the SMILES notation for N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The canonical SMILES for N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is NC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)cc1.
What is the InChIKey of N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The InChIKey is GIFJWESLUXNDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S2/c29-27(34)18-12-14-19(15-13-18)30-26(33)17-36-21-7-5-6-20(16-21)31-28(35)32-22-8-1-3-10-24(22)37-25-11-4-2-9-23(25)32/h1-16,22,24H,17H2,(H2,29,34)(H,30,33)(H,31,35).
What are the key properties of N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 18908554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).