(2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide

C20H21N3O2S — CID 96559582

IUPAC(2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide
SMILESO=C1CC[C@H](C(=O)NCCCN2c3ccccc3Sc3ccccc32)N1
InChIInChI=1S/C20H21N3O2S/c24-19-11-10-14(22-19)20(25)21-12-5-13-23-15-6-1-3-8-17(15)26-18-9-4-2-7-16(18)23/h1-4,6-9,14H,5,10-13H2,(H,21,25)(H,22,24)/t14-/m1/s1
InChIKeyNMHOAXZIBOEWOX-CQSZACIVSA-N
MW367.47 g/mol
LogP3.07
Rot. Bonds5

About (2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide

(2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide (PubChem CID 96559582) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide
PubChem CID96559582
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide
SMILESO=C1CC[C@H](C(=O)NCCCN2c3ccccc3Sc3ccccc32)N1
InChIInChI=1S/C20H21N3O2S/c24-19-11-10-14(22-19)20(25)21-12-5-13-23-15-6-1-3-8-17(15)26-18-9-4-2-7-16(18)23/h1-4,6-9,14H,5,10-13H2,(H,21,25)(H,22,24)/t14-/m1/s1
InChIKeyNMHOAXZIBOEWOX-CQSZACIVSA-N
XLogP3.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide
CID 119293982
5-oxo-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 71896956
1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide
CID 55679725
N-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide
CID 90259864
(2S)-N-(3-hydroxypropyl)-5-oxopyrrolidine-2-carboxamide
CID 103799933
(2S)-N-(3-aminopropyl)-5-oxopyrrolidine-2-carboxamide
CID 103805016
(2R)-N-(4-hydroxybutyl)-5-oxopyrrolidine-2-carboxamide
CID 107168306
5-cyclopropyl-N-(3-phenothiazin-10-ylpropyl)-1H-pyrazole-3-carboxamide
CID 55652720
N-(5-hydroxypentyl)-5-oxopyrrolidine-2-carboxamide
CID 107319131
2-methyl-3-(methylamino)-N-(3-phenothiazin-10-ylpropyl)propanamide
CID 119731854
4-methoxy-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide;hydrochloride
CID 119731855
4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide
CID 55652639

Frequently Asked Questions

What is the IUPAC name of (2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide (CID 96559582) is (2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide is O=C1CC[C@H](C(=O)NCCCN2c3ccccc3Sc3ccccc32)N1.
What is the InChIKey of (2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is NMHOAXZIBOEWOX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-19-11-10-14(22-19)20(25)21-12-5-13-23-15-6-1-3-8-17(15)26-18-9-4-2-7-16(18)23/h1-4,6-9,14H,5,10-13H2,(H,21,25)(H,22,24)/t14-/m1/s1.
What are the key properties of (2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide?
(2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 96559582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).