(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide

C21H20N4O5S — CID 41188385

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide
SMILESC[C@H]1Oc2ccc(NC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cc2NC1=O
InChIInChI=1S/C21H20N4O5S/c1-12-20(26)23-15-11-13(8-9-17(15)30-12)22-21(27)16-6-4-10-25(16)19-14-5-2-3-7-18(14)31(28,29)24-19/h2-3,5,7-9,11-12,16H,4,6,10H2,1H3,(H,22,27)(H,23,26)/t12-,16+/m1/s1
InChIKeyVRALGDPWYKZZQY-WBMJQRKESA-N
MW440.48 g/mol
LogP1.96
Rot. Bonds2

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 41188385) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide
PubChem CID41188385
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide
SMILESC[C@H]1Oc2ccc(NC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cc2NC1=O
InChIInChI=1S/C21H20N4O5S/c1-12-20(26)23-15-11-13(8-9-17(15)30-12)22-21(27)16-6-4-10-25(16)19-14-5-2-3-7-18(14)31(28,29)24-19/h2-3,5,7-9,11-12,16H,4,6,10H2,1H3,(H,22,27)(H,23,26)/t12-,16+/m1/s1
InChIKeyVRALGDPWYKZZQY-WBMJQRKESA-N
XLogP1.96
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 9042078
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 9210893
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 26459207
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 55938853
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide
CID 55935415
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 119450909
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 55938281
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119456459
butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate
CID 29204382
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide (CID 41188385) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide is C[C@H]1Oc2ccc(NC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cc2NC1=O.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is VRALGDPWYKZZQY-WBMJQRKESA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-12-20(26)23-15-11-13(8-9-17(15)30-12)22-21(27)16-6-4-10-25(16)19-14-5-2-3-7-18(14)31(28,29)24-19/h2-3,5,7-9,11-12,16H,4,6,10H2,1H3,(H,22,27)(H,23,26)/t12-,16+/m1/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 41188385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).