[6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone

C24H29N5O5S — CID 159372707

IUPAC[6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(c4ccc(C(=O)N5CCOCC5)cn4)C3)c21
InChIInChI=1S/C24H29N5O5S/c25-23-22-19(16-35(31,32)27-23)4-1-5-20(22)34-15-17-3-2-8-29(14-17)21-7-6-18(13-26-21)24(30)28-9-11-33-12-10-28/h1,4-7,13,17H,2-3,8-12,14-16H2,(H2,25,27)/t17-/m0/s1
InChIKeyLJYBDHQHKCBNJO-KRWDZBQOSA-N
MW499.59 g/mol
LogP1.40
Rot. Bonds5

About [6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone

[6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 159372707) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is [6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone
PubChem CID159372707
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Name[6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(c4ccc(C(=O)N5CCOCC5)cn4)C3)c21
InChIInChI=1S/C24H29N5O5S/c25-23-22-19(16-35(31,32)27-23)4-1-5-20(22)34-15-17-3-2-8-29(14-17)21-7-6-18(13-26-21)24(30)28-9-11-33-12-10-28/h1,4-7,13,17H,2-3,8-12,14-16H2,(H2,25,27)/t17-/m0/s1
InChIKeyLJYBDHQHKCBNJO-KRWDZBQOSA-N
XLogP1.40
TPSA127.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-N-methylpyridine-4-carboxamide
CID 159477761
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]ethanone
CID 147247749
1-[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one
CID 58429772
5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 159417594
6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide
CID 146366295
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
[3-(methoxymethyl)piperidin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone
CID 45232737
2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine
CID 58429560
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 123305872
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 123178809
5-(2-cyclohexylethoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429557
[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone
CID 158680629

Frequently Asked Questions

What is the IUPAC name of [6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone (CID 159372707) is [6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(c4ccc(C(=O)N5CCOCC5)cn4)C3)c21.
What is the InChIKey of [6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is LJYBDHQHKCBNJO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N5O5S/c25-23-22-19(16-35(31,32)27-23)4-1-5-20(22)34-15-17-3-2-8-29(14-17)21-7-6-18(13-26-21)24(30)28-9-11-33-12-10-28/h1,4-7,13,17H,2-3,8-12,14-16H2,(H2,25,27)/t17-/m0/s1.
What are the key properties of [6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
[6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 499.59 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 159372707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).