(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide

C21H25N5O4S — CID 149232989

IUPAC(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)NCc3ccncc3)c21
InChIInChI=1S/C21H25N5O4S/c22-20-19-16(14-31(28,29)25-20)4-3-6-18(19)30-13-17-5-1-2-11-26(17)21(27)24-12-15-7-9-23-10-8-15/h3-4,6-10,17H,1-2,5,11-14H2,(H2,22,25)(H,24,27)/t17-/m1/s1
InChIKeyXKQYZUYWKREFBM-QGZVFWFLSA-N
MW443.53 g/mol
LogP1.77
Rot. Bonds5

About (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide

(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide (PubChem CID 149232989) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
PubChem CID149232989
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)NCc3ccncc3)c21
InChIInChI=1S/C21H25N5O4S/c22-20-19-16(14-31(28,29)25-20)4-3-6-18(19)30-13-17-5-1-2-11-26(17)21(27)24-12-15-7-9-23-10-8-15/h3-4,6-10,17H,1-2,5,11-14H2,(H2,22,25)(H,24,27)/t17-/m1/s1
InChIKeyXKQYZUYWKREFBM-QGZVFWFLSA-N
XLogP1.77
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide with MolForge

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Related Compounds

(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
CID 73213807
1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone
CID 149153601
(2R)-2-[(5-amino-3,3-dioxo-1,2-dihydro-3λ6,1,4-benzothiadiazepin-6-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide
CID 163497646
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 152876735
(2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
CID 123913046
[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,6-dimethylquinolin-4-yl)methanone
CID 147522891
1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 73213803
bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one
CID 157134394
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]ethanone
CID 147247749
2-[1-(pyridin-4-ylmethylcarbamoyl)piperidin-2-yl]acetic acid
CID 61196830
5-(2-cyclohexylethoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429557
1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one
CID 157081362

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide (CID 149232989) is (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)NCc3ccncc3)c21.
What is the InChIKey of (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide?
The InChIKey is XKQYZUYWKREFBM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N5O4S/c22-20-19-16(14-31(28,29)25-20)4-3-6-18(19)30-13-17-5-1-2-11-26(17)21(27)24-12-15-7-9-23-10-8-15/h3-4,6-10,17H,1-2,5,11-14H2,(H2,22,25)(H,24,27)/t17-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide?
(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 149232989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).