10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide

C24H32N3OS+ — CID 67827139

IUPAC10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N([C@H](C)C[N+]1(C)CCCC1)c1ccccc1S2
InChIInChI=1S/C24H31N3OS/c1-4-13-25-24(28)19-11-12-23-21(16-19)26(20-9-5-6-10-22(20)29-23)18(2)17-27(3)14-7-8-15-27/h5-6,9-12,16,18H,4,7-8,13-15,17H2,1-3H3/p+1/t18-/m1/s1
InChIKeyALRXRNOHEGQWSE-GOSISDBHSA-O
MW410.61 g/mol
LogP5.06
Rot. Bonds6

About 10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide

10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide (PubChem CID 67827139) has the molecular formula C24H32N3OS+ and a molecular weight of 410.61 g/mol. Its IUPAC name is 10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide.

Molecular Properties

Compound Name10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide
PubChem CID67827139
Molecular FormulaC24H32N3OS+
Molecular Weight410.61 g/mol
Exact Mass410.23
IUPAC Name10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N([C@H](C)C[N+]1(C)CCCC1)c1ccccc1S2
InChIInChI=1S/C24H31N3OS/c1-4-13-25-24(28)19-11-12-23-21(16-19)26(20-9-5-6-10-22(20)29-23)18(2)17-27(3)14-7-8-15-27/h5-6,9-12,16,18H,4,7-8,13-15,17H2,1-3H3/p+1/t18-/m1/s1
InChIKeyALRXRNOHEGQWSE-GOSISDBHSA-O
XLogP5.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

10-[1-(1-phenacylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide bromide
CID 19020548
10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide
CID 67927898
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-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride
CID 14536612
N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
CID 67927885
N-(2-methylpropyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride
CID 19822667
N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
CID 67927926
N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide
CID 67827211
10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
CID 14536542
10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
CID 15925239
10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride
CID 15925240

Frequently Asked Questions

What is the IUPAC name of 10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide?
The IUPAC name of 10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide (CID 67827139) is 10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide.
What is the SMILES notation for 10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide?
The canonical SMILES for 10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide is CCCNC(=O)c1ccc2c(c1)N([C@H](C)C[N+]1(C)CCCC1)c1ccccc1S2.
What is the InChIKey of 10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide?
The InChIKey is ALRXRNOHEGQWSE-GOSISDBHSA-O. The full InChI is InChI=1S/C24H31N3OS/c1-4-13-25-24(28)19-11-12-23-21(16-19)26(20-9-5-6-10-22(20)29-23)18(2)17-27(3)14-7-8-15-27/h5-6,9-12,16,18H,4,7-8,13-15,17H2,1-3H3/p+1/t18-/m1/s1.
What are the key properties of 10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide?
10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide has a molecular weight of 410.61 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2R)-1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide is sourced from PubChem (CID 67827139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).