2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride

C27H32Cl2N2O2S — CID 21128607

IUPAC2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride
SMILESCOC1(c2ccccc2)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.O
InChIInChI=1S/C27H29ClN2OS.ClH.H2O/c1-31-27(21-8-3-2-4-9-21)14-18-29(19-15-27)16-7-17-30-23-10-5-6-11-25(23)32-26-13-12-22(28)20-24(26)30;;/h2-6,8-13,20H,7,14-19H2,1H3;1H;1H2
InChIKeyPRHSKKTVXFHMTR-UHFFFAOYSA-N
MW519.54 g/mol
LogP6.57
Rot. Bonds6

About 2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride

2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride (PubChem CID 21128607) has the molecular formula C27H32Cl2N2O2S and a molecular weight of 519.54 g/mol. Its IUPAC name is 2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride.

Molecular Properties

Compound Name2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride
PubChem CID21128607
Molecular FormulaC27H32Cl2N2O2S
Molecular Weight519.54 g/mol
Exact Mass518.16
IUPAC Name2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride
SMILESCOC1(c2ccccc2)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.O
InChIInChI=1S/C27H29ClN2OS.ClH.H2O/c1-31-27(21-8-3-2-4-9-21)14-18-29(19-15-27)16-7-17-30-23-10-5-6-11-25(23)32-26-13-12-22(28)20-24(26)30;;/h2-6,8-13,20H,7,14-19H2,1H3;1H;1H2
InChIKeyPRHSKKTVXFHMTR-UHFFFAOYSA-N
XLogP6.57
TPSA47.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-10-(3-piperazin-1-ylpropyl)phenothiazine;hydrochloride
CID 178190515
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine
CID 18787839
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177451
2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
CID 135251810
2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine
CID 130178303
2-chloro-10-[3-[4-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropyl]piperazin-1-yl]propyl]phenothiazine
CID 130178291
4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline
CID 70515137
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177397

Frequently Asked Questions

What is the IUPAC name of 2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride?
The IUPAC name of 2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride (CID 21128607) is 2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride.
What is the SMILES notation for 2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride?
The canonical SMILES for 2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride is COC1(c2ccccc2)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.O.
What is the InChIKey of 2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride?
The InChIKey is PRHSKKTVXFHMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2OS.ClH.H2O/c1-31-27(21-8-3-2-4-9-21)14-18-29(19-15-27)16-7-17-30-23-10-5-6-11-25(23)32-26-13-12-22(28)20-24(26)30;;/h2-6,8-13,20H,7,14-19H2,1H3;1H;1H2.
What are the key properties of 2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride?
2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride has a molecular weight of 519.54 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-10-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]phenothiazine;hydrate;hydrochloride is sourced from PubChem (CID 21128607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).