10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine

C33H35N3OS3 — CID 18787840

IUPAC10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine
SMILESCN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H26N2OS2.C12H9NS/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-8,13H
InChIKeyJTHPNZDOCCWHQS-UHFFFAOYSA-N
MW585.86 g/mol
LogP8.80
Rot. Bonds4

About 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine

10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine (PubChem CID 18787840) has the molecular formula C33H35N3OS3 and a molecular weight of 585.86 g/mol. Its IUPAC name is 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine.

Molecular Properties

Compound Name10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine
PubChem CID18787840
Molecular FormulaC33H35N3OS3
Molecular Weight585.86 g/mol
Exact Mass585.19
IUPAC Name10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine
SMILESCN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H26N2OS2.C12H9NS/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-8,13H
InChIKeyJTHPNZDOCCWHQS-UHFFFAOYSA-N
XLogP8.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.86
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-10-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]phenothiazine
CID 53298655
bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride
CID 70253179
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine
CID 150743782
1-[2-[2-(2-methylsulfanylphenothiazin-10-yl)ethyl]piperidin-1-yl]ethanone
CID 91748186
1-[2-[2-[3-(1-methylpiperidin-2-yl)propyl]piperidin-1-yl]ethyl]-2-(trifluoromethyl)-10H-phenothiazine
CID 159223149
1-[2-(1-methylpiperidin-2-yl)ethyl]-4,5-dihydro-3H-1,4-benzodiazepin-2-one
CID 107913495
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine
CID 18787839
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine
CID 71744833
10-[2-(1-methylpiperidin-3-yl)ethyl]-2-methylsulfanylphenothiazine
CID 15725336
1-[10-[3-[2-(4-fluorobenzoyl)piperidin-1-yl]propyl]phenothiazin-2-yl]ethanone
CID 21438270
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine
CID 25203624

Frequently Asked Questions

What is the IUPAC name of 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine?
The IUPAC name of 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine (CID 18787840) is 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine.
What is the SMILES notation for 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine?
The canonical SMILES for 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine is CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21.c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine?
The InChIKey is JTHPNZDOCCWHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS2.C12H9NS/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-8,13H.
What are the key properties of 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine?
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine has a molecular weight of 585.86 g/mol, XLogP of 8.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine is sourced from PubChem (CID 18787840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).