2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide

C20H26N4O4S — CID 3240039

IUPAC2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2
InChIInChI=1S/C20H26N4O4S/c25-17-3-1-7-23(17)8-2-6-21-18(26)14-4-5-16-15(13-14)22-19(27)20(29-16)24-9-11-28-12-10-24/h4-5,13,20H,1-3,6-12H2,(H,21,26)(H,22,27)
InChIKeySNJJQLVMDWXRLC-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.13
Rot. Bonds6

About 2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide

2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 3240039) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide
PubChem CID3240039
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2
InChIInChI=1S/C20H26N4O4S/c25-17-3-1-7-23(17)8-2-6-21-18(26)14-4-5-16-15(13-14)22-19(27)20(29-16)24-9-11-28-12-10-24/h4-5,13,20H,1-3,6-12H2,(H,21,26)(H,22,27)
InChIKeySNJJQLVMDWXRLC-UHFFFAOYSA-N
XLogP1.13
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-yl-3-oxo-N-(3-piperidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4171015
(2S)-N-(3-ethoxypropyl)-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92696395
(2R)-N-(3-methylbutyl)-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92696398
N-(3-methylbutyl)-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4615175
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3569380
3-oxo-2-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3239345
N-butyl-3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxamide
CID 4565576
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17462432
N-[(4-methylphenyl)methyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5054274
(2S)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxamide
CID 99736744
N-(3-ethoxypropyl)-3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxamide
CID 4303287
N-(3-methylbutyl)-3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxamide
CID 4148216

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide (CID 3240039) is 2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide is O=C(NCCCN1CCCC1=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2.
What is the InChIKey of 2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is SNJJQLVMDWXRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c25-17-3-1-7-23(17)8-2-6-21-18(26)14-4-5-16-15(13-14)22-19(27)20(29-16)24-9-11-28-12-10-24/h4-5,13,20H,1-3,6-12H2,(H,21,26)(H,22,27).
What are the key properties of 2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide?
2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3240039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).