10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide

C27H31N3OS — CID 12052203

IUPAC10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide
SMILESCc1ccc2c(c1C)N(CCN1CCN(Cc3ccccc3)CC1)c1ccccc1S2=O
InChIInChI=1S/C27H31N3OS/c1-21-12-13-26-27(22(21)2)30(24-10-6-7-11-25(24)32(26)31)19-18-28-14-16-29(17-15-28)20-23-8-4-3-5-9-23/h3-13H,14-20H2,1-2H3
InChIKeySTZHYWHTHWKFNI-UHFFFAOYSA-N
MW445.63 g/mol
LogP4.74
Rot. Bonds5

About 10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide

10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide (PubChem CID 12052203) has the molecular formula C27H31N3OS and a molecular weight of 445.63 g/mol. Its IUPAC name is 10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide.

Molecular Properties

Compound Name10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide
PubChem CID12052203
Molecular FormulaC27H31N3OS
Molecular Weight445.63 g/mol
Exact Mass445.22
IUPAC Name10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide
SMILESCc1ccc2c(c1C)N(CCN1CCN(Cc3ccccc3)CC1)c1ccccc1S2=O
InChIInChI=1S/C27H31N3OS/c1-21-12-13-26-27(22(21)2)30(24-10-6-7-11-25(24)32(26)31)19-18-28-14-16-29(17-15-28)20-23-8-4-3-5-9-23/h3-13H,14-20H2,1-2H3
InChIKeySTZHYWHTHWKFNI-UHFFFAOYSA-N
XLogP4.74
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-dimethyl-10-(3-piperidin-1-ylpropyl)phenothiazine 5-oxide
CID 18334407
N-benzyl-3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
CID 12052197
2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol
CID 20715049
2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile
CID 163596583
1-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-1,2,4-triazol-3-amine
CID 18334412
2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid
CID 20715046
N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide
CID 139795073
2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol
CID 18334454
methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate
CID 18334608
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-(2-methylsulfonylethyl)piperazine
CID 78787270
1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-methoxy-3H-indol-2-one
CID 23363964

Frequently Asked Questions

What is the IUPAC name of 10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide?
The IUPAC name of 10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide (CID 12052203) is 10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide.
What is the SMILES notation for 10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide?
The canonical SMILES for 10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide is Cc1ccc2c(c1C)N(CCN1CCN(Cc3ccccc3)CC1)c1ccccc1S2=O.
What is the InChIKey of 10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide?
The InChIKey is STZHYWHTHWKFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3OS/c1-21-12-13-26-27(22(21)2)30(24-10-6-7-11-25(24)32(26)31)19-18-28-14-16-29(17-15-28)20-23-8-4-3-5-9-23/h3-13H,14-20H2,1-2H3.
What are the key properties of 10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide?
10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide has a molecular weight of 445.63 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide is sourced from PubChem (CID 12052203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).