N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C21H23N3O3S — CID 94622938

IUPACN-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESC[C@H]1CN(c2ccccc2NC(=O)c2ccc3c(c2)NC(=O)CS3)C[C@H](C)O1
InChIInChI=1S/C21H23N3O3S/c1-13-10-24(11-14(2)27-13)18-6-4-3-5-16(18)23-21(26)15-7-8-19-17(9-15)22-20(25)12-28-19/h3-9,13-14H,10-12H2,1-2H3,(H,22,25)(H,23,26)/t13-,14-/m0/s1
InChIKeyHEWZYHVNASYFBV-KBPBESRZSA-N
MW397.50 g/mol
LogP3.60
Rot. Bonds3

About N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 94622938) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID94622938
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESC[C@H]1CN(c2ccccc2NC(=O)c2ccc3c(c2)NC(=O)CS3)C[C@H](C)O1
InChIInChI=1S/C21H23N3O3S/c1-13-10-24(11-14(2)27-13)18-6-4-3-5-16(18)23-21(26)15-7-8-19-17(9-15)22-20(25)12-28-19/h3-9,13-14H,10-12H2,1-2H3,(H,22,25)(H,23,26)/t13-,14-/m0/s1
InChIKeyHEWZYHVNASYFBV-KBPBESRZSA-N
XLogP3.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 94622938) is N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is C[C@H]1CN(c2ccccc2NC(=O)c2ccc3c(c2)NC(=O)CS3)C[C@H](C)O1.
What is the InChIKey of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is HEWZYHVNASYFBV-KBPBESRZSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-10-24(11-14(2)27-13)18-6-4-3-5-16(18)23-21(26)15-7-8-19-17(9-15)22-20(25)12-28-19/h3-9,13-14H,10-12H2,1-2H3,(H,22,25)(H,23,26)/t13-,14-/m0/s1.
What are the key properties of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 94622938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).