N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride

C25H34ClN3OS — CID 14536612

IUPACN-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N([C@H](C)CN1CCCC1)c1ccccc1S2.Cl
InChIInChI=1S/C25H33N3OS.ClH/c1-18(2)12-13-26-25(29)20-10-11-24-22(16-20)28(19(3)17-27-14-6-7-15-27)21-8-4-5-9-23(21)30-24;/h4-5,8-11,16,18-19H,6-7,12-15,17H2,1-3H3,(H,26,29);1H/t19-;/m1./s1
InChIKeySJUDFVFPURWZDP-FSRHSHDFSA-N
MW460.09 g/mol
LogP5.97
Rot. Bonds7

About N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride

N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride (PubChem CID 14536612) has the molecular formula C25H34ClN3OS and a molecular weight of 460.09 g/mol. Its IUPAC name is N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride
PubChem CID14536612
Molecular FormulaC25H34ClN3OS
Molecular Weight460.09 g/mol
Exact Mass459.21
IUPAC NameN-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N([C@H](C)CN1CCCC1)c1ccccc1S2.Cl
InChIInChI=1S/C25H33N3OS.ClH/c1-18(2)12-13-26-25(29)20-10-11-24-22(16-20)28(19(3)17-27-14-6-7-15-27)21-8-4-5-9-23(21)30-24;/h4-5,8-11,16,18-19H,6-7,12-15,17H2,1-3H3,(H,26,29);1H/t19-;/m1./s1
InChIKeySJUDFVFPURWZDP-FSRHSHDFSA-N
XLogP5.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.09
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide
CID 67827211
N-(2-methylpropyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride
CID 19822667
N-(2-methylpropyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
CID 67927921
N-ethyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride
CID 19860965
N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide
CID 14536616
N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
CID 67927926
N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
CID 67927885
[(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate
CID 54537016
but-2-enedioic acid;N-(cyclobutylmethyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
CID 67922628
10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
CID 14536542
N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride
CID 14536628
N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide
CID 88511529

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride?
The IUPAC name of N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride (CID 14536612) is N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride is CC(C)CCNC(=O)c1ccc2c(c1)N([C@H](C)CN1CCCC1)c1ccccc1S2.Cl.
What is the InChIKey of N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride?
The InChIKey is SJUDFVFPURWZDP-FSRHSHDFSA-N. The full InChI is InChI=1S/C25H33N3OS.ClH/c1-18(2)12-13-26-25(29)20-10-11-24-22(16-20)28(19(3)17-27-14-6-7-15-27)21-8-4-5-9-23(21)30-24;/h4-5,8-11,16,18-19H,6-7,12-15,17H2,1-3H3,(H,26,29);1H/t19-;/m1./s1.
What are the key properties of N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride?
N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride has a molecular weight of 460.09 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 14536612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).