N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C21H28N2O3S — CID 99811003

IUPACN-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCO[C@H]1C[C@H](N(C)C(=O)c2ccc3c(c2)NC(=O)CS3)C12CCCCC2
InChIInChI=1S/C21H28N2O3S/c1-3-26-18-12-17(21(18)9-5-4-6-10-21)23(2)20(25)14-7-8-16-15(11-14)22-19(24)13-27-16/h7-8,11,17-18H,3-6,9-10,12-13H2,1-2H3,(H,22,24)/t17-,18-/m0/s1
InChIKeyYIGYMFXHXVHGDH-ROUUACIJSA-N
MW388.53 g/mol
LogP3.93
Rot. Bonds4

About N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 99811003) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID99811003
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCO[C@H]1C[C@H](N(C)C(=O)c2ccc3c(c2)NC(=O)CS3)C12CCCCC2
InChIInChI=1S/C21H28N2O3S/c1-3-26-18-12-17(21(18)9-5-4-6-10-21)23(2)20(25)14-7-8-16-15(11-14)22-19(24)13-27-16/h7-8,11,17-18H,3-6,9-10,12-13H2,1-2H3,(H,22,24)/t17-,18-/m0/s1
InChIKeyYIGYMFXHXVHGDH-ROUUACIJSA-N
XLogP3.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 99811003) is N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCO[C@H]1C[C@H](N(C)C(=O)c2ccc3c(c2)NC(=O)CS3)C12CCCCC2.
What is the InChIKey of N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is YIGYMFXHXVHGDH-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-3-26-18-12-17(21(18)9-5-4-6-10-21)23(2)20(25)14-7-8-16-15(11-14)22-19(24)13-27-16/h7-8,11,17-18H,3-6,9-10,12-13H2,1-2H3,(H,22,24)/t17-,18-/m0/s1.
What are the key properties of N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 388.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 99811003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).