N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C29H27N3O2S2 — CID 18908512

IUPACN-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESCc1cc(C)cc(NC(=O)CSc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)c1
InChIInChI=1S/C29H27N3O2S2/c1-19-14-20(2)16-22(15-19)30-28(33)18-35-23-9-7-8-21(17-23)31-29(34)32-24-10-3-5-12-26(24)36-27-13-6-4-11-25(27)32/h3-17,24,26H,18H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyREQURAAHYFGQSL-UHFFFAOYSA-N
MW513.69 g/mol
LogP7.04
Rot. Bonds5

About N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 18908512) has the molecular formula C29H27N3O2S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
PubChem CID18908512
Molecular FormulaC29H27N3O2S2
Molecular Weight513.69 g/mol
Exact Mass513.15
IUPAC NameN-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESCc1cc(C)cc(NC(=O)CSc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)c1
InChIInChI=1S/C29H27N3O2S2/c1-19-14-20(2)16-22(15-19)30-28(33)18-35-23-9-7-8-21(17-23)31-29(34)32-24-10-3-5-12-26(24)36-27-13-6-4-11-25(27)32/h3-17,24,26H,18H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyREQURAAHYFGQSL-UHFFFAOYSA-N
XLogP7.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908554
N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908491
ethyl 4-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318495
N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299868
N-[3-[2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18912203
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
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
N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299355
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-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The IUPAC name of N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 18908512) is N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.
What is the SMILES notation for N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The canonical SMILES for N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is Cc1cc(C)cc(NC(=O)CSc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)c1.
What is the InChIKey of N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The InChIKey is REQURAAHYFGQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2S2/c1-19-14-20(2)16-22(15-19)30-28(33)18-35-23-9-7-8-21(17-23)31-29(34)32-24-10-3-5-12-26(24)36-27-13-6-4-11-25(27)32/h3-17,24,26H,18H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 513.69 g/mol, XLogP of 7.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 18908512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).