4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide

C21H23N5O5S — CID 153046765

IUPAC4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1
InChIInChI=1S/C21H23N5O5S/c22-19-18-15(12-32(29,30)25-19)4-1-5-17(18)31-11-13-3-2-8-26(10-13)21(28)14-6-7-24-16(9-14)20(23)27/h1,4-7,9,13H,2-3,8,10-12H2,(H2,22,25)(H2,23,27)/t13-/m0/s1
InChIKeyVGTJCPZMUIQAEQ-ZDUSSCGKSA-N
MW457.51 g/mol
LogP0.66
Rot. Bonds5

About 4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide

4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 153046765) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID153046765
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1
InChIInChI=1S/C21H23N5O5S/c22-19-18-15(12-32(29,30)25-19)4-1-5-17(18)31-11-13-3-2-8-26(10-13)21(28)14-6-7-24-16(9-14)20(23)27/h1,4-7,9,13H,2-3,8,10-12H2,(H2,22,25)(H2,23,27)/t13-/m0/s1
InChIKeyVGTJCPZMUIQAEQ-ZDUSSCGKSA-N
XLogP0.66
TPSA158.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of 4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide (CID 153046765) is 4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide is NC(=O)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.
What is the InChIKey of 4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is VGTJCPZMUIQAEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N5O5S/c22-19-18-15(12-32(29,30)25-19)4-1-5-17(18)31-11-13-3-2-8-26(10-13)21(28)14-6-7-24-16(9-14)20(23)27/h1,4-7,9,13H,2-3,8,10-12H2,(H2,22,25)(H2,23,27)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide?
4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 153046765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).