[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone

C25H25N3O2S — CID 6581037

IUPAC[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone
SMILESCOc1cccc(N2CCN(C(=O)N3c4ccccc4Sc4ccccc43)C[C@@H]2C)c1
InChIInChI=1S/C25H25N3O2S/c1-18-17-26(14-15-27(18)19-8-7-9-20(16-19)30-2)25(29)28-21-10-3-5-12-23(21)31-24-13-6-4-11-22(24)28/h3-13,16,18H,14-15,17H2,1-2H3/t18-/m0/s1
InChIKeySASIHYJRVRVPCN-SFHVURJKSA-N
MW431.56 g/mol
LogP5.63
Rot. Bonds2

About [(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone

[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone (PubChem CID 6581037) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is [(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone.

Molecular Properties

Compound Name[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone
PubChem CID6581037
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone
SMILESCOc1cccc(N2CCN(C(=O)N3c4ccccc4Sc4ccccc43)C[C@@H]2C)c1
InChIInChI=1S/C25H25N3O2S/c1-18-17-26(14-15-27(18)19-8-7-9-20(16-19)30-2)25(29)28-21-10-3-5-12-23(21)31-24-13-6-4-11-22(24)28/h3-13,16,18H,14-15,17H2,1-2H3/t18-/m0/s1
InChIKeySASIHYJRVRVPCN-SFHVURJKSA-N
XLogP5.63
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone
CID 982285
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
2-(3-methoxyphenyl)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 2481309
2-(3-methoxyphenyl)-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 2481312
tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 97094565
[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 97238185
[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 97238184
(2S)-1-(3-methoxyphenyl)-2-methyl-4-propylpiperazine
CID 150274574
4-(4-methoxyphenyl)-3-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 5005350
(4-ethylpiperazin-4-ium-1-yl)-phenothiazin-10-ylmethanone
CID 7368449
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
CID 97071464

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone?
The IUPAC name of [(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone (CID 6581037) is [(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone.
What is the SMILES notation for [(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone?
The canonical SMILES for [(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone is COc1cccc(N2CCN(C(=O)N3c4ccccc4Sc4ccccc43)C[C@@H]2C)c1.
What is the InChIKey of [(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone?
The InChIKey is SASIHYJRVRVPCN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-18-17-26(14-15-27(18)19-8-7-9-20(16-19)30-2)25(29)28-21-10-3-5-12-23(21)31-24-13-6-4-11-22(24)28/h3-13,16,18H,14-15,17H2,1-2H3/t18-/m0/s1.
What are the key properties of [(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone?
[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone has a molecular weight of 431.56 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-phenothiazin-10-ylmethanone is sourced from PubChem (CID 6581037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).