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

C28H24ClN3O2S2 — CID 18908426

IUPACN-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESCC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C28H24ClN3O2S2/c1-18(27(33)30-20-15-13-19(29)14-16-20)35-22-8-6-7-21(17-22)31-28(34)32-23-9-2-4-11-25(23)36-26-12-5-3-10-24(26)32/h2-18,23,25H,1H3,(H,30,33)(H,31,34)
InChIKeyPKRPSDPDKLVDSU-UHFFFAOYSA-N
MW534.11 g/mol
LogP7.47
Rot. Bonds5

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

N-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 18908426) has the molecular formula C28H24ClN3O2S2 and a molecular weight of 534.11 g/mol. Its IUPAC name is N-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
PubChem CID18908426
Molecular FormulaC28H24ClN3O2S2
Molecular Weight534.11 g/mol
Exact Mass533.10
IUPAC NameN-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESCC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C28H24ClN3O2S2/c1-18(27(33)30-20-15-13-19(29)14-16-20)35-22-8-6-7-21(17-22)31-28(34)32-23-9-2-4-11-25(23)36-26-12-5-3-10-24(26)32/h2-18,23,25H,1H3,(H,30,33)(H,31,34)
InChIKeyPKRPSDPDKLVDSU-UHFFFAOYSA-N
XLogP7.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.11
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908570
N-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299332
N-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299335
N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908451
N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908641
N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18900869
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
N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299860
N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18900864
butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18908703
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908554

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The IUPAC name of N-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 18908426) is N-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.
What is the SMILES notation for N-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The canonical SMILES for N-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is CC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The InChIKey is PKRPSDPDKLVDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O2S2/c1-18(27(33)30-20-15-13-19(29)14-16-20)35-22-8-6-7-21(17-22)31-28(34)32-23-9-2-4-11-25(23)36-26-12-5-3-10-24(26)32/h2-18,23,25H,1H3,(H,30,33)(H,31,34).
What are the key properties of N-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
N-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 534.11 g/mol, XLogP of 7.47, 5 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-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 18908426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).