N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C29H26ClN3O2S2 — CID 18908570

IUPACN-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESCCC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C29H26ClN3O2S2/c1-2-25(28(34)31-20-16-14-19(30)15-17-20)36-22-9-7-8-21(18-22)32-29(35)33-23-10-3-5-12-26(23)37-27-13-6-4-11-24(27)33/h3-18,23,25-26H,2H2,1H3,(H,31,34)(H,32,35)
InChIKeyIWSDTZSOIQFDSL-UHFFFAOYSA-N
MW548.13 g/mol
LogP7.86
Rot. Bonds6

About N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 18908570) has the molecular formula C29H26ClN3O2S2 and a molecular weight of 548.13 g/mol. Its IUPAC name is N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
PubChem CID18908570
Molecular FormulaC29H26ClN3O2S2
Molecular Weight548.13 g/mol
Exact Mass547.12
IUPAC NameN-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESCCC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C29H26ClN3O2S2/c1-2-25(28(34)31-20-16-14-19(30)15-17-20)36-22-9-7-8-21(18-22)32-29(35)33-23-10-3-5-12-26(23)37-27-13-6-4-11-24(27)33/h3-18,23,25-26H,2H2,1H3,(H,31,34)(H,32,35)
InChIKeyIWSDTZSOIQFDSL-UHFFFAOYSA-N
XLogP7.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.13
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908426
N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299355
N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908591
N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908641
N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299362
N-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299332
N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299860
N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299386
N-[3-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908693
butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18908703
N-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299335
6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18912233

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The IUPAC name of N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 18908570) is N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.
What is the SMILES notation for N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The canonical SMILES for N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is CCC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The InChIKey is IWSDTZSOIQFDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O2S2/c1-2-25(28(34)31-20-16-14-19(30)15-17-20)36-22-9-7-8-21(18-22)32-29(35)33-23-10-3-5-12-26(23)37-27-13-6-4-11-24(27)33/h3-18,23,25-26H,2H2,1H3,(H,31,34)(H,32,35).
What are the key properties of N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 548.13 g/mol, XLogP of 7.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 18908570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).