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

C19H21N5O4S — CID 146920378

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccncn4)C3)c21
InChIInChI=1S/C19H21N5O4S/c20-18-17-14(11-29(26,27)23-18)4-1-5-16(17)28-10-13-3-2-8-24(9-13)19(25)15-6-7-21-12-22-15/h1,4-7,12-13H,2-3,8-11H2,(H2,20,23)/t13-/m0/s1
InChIKeyADBGGQORWKGMGL-ZDUSSCGKSA-N
MW415.48 g/mol
LogP0.96
Rot. Bonds4

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone (PubChem CID 146920378) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
PubChem CID146920378
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccncn4)C3)c21
InChIInChI=1S/C19H21N5O4S/c20-18-17-14(11-29(26,27)23-18)4-1-5-16(17)28-10-13-3-2-8-24(9-13)19(25)15-6-7-21-12-22-15/h1,4-7,12-13H,2-3,8-11H2,(H2,20,23)/t13-/m0/s1
InChIKeyADBGGQORWKGMGL-ZDUSSCGKSA-N
XLogP0.96
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

Pyrimidine-4-carboxamide, 81
CID 44520954
Pyrimidine-4-carboxamide, 82
CID 44520967
3-(2-Isobutoxybenzyl)-9-(pyrimidin-4-ylcarbonyl)-3,9-diazaspiro[5.5]undecane
CID 44598769
N-(2-Amino-4-methyl-pyrimidin-5-ylmethyl)-2-[3-(2,3-dihydro-benzo[1,4]dioxin-5-ylmethanesulfonylamino)-6-methyl-2-oxo-2H-pyridin-1-yl]-acetamide
CID 44272858
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 58072929
4-methoxy-N-[4-[[4-(2-methylpyrimidine-4-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide
CID 168289526
2-[3-[4-[(5-Methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide
CID 15670104
2-[[1-[2-(5-Methyl-2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 44210720
2-(cyclopropanecarbonylamino)-N-[[3-(2,2-difluoroethoxy)-2-methylphenyl]methyl]pyrimidine-4-carboxamide
CID 87426455
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-pyridinyl]methanone
CID 148487785
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-fluorophenyl)-4-pyridinyl]methanone
CID 148888889
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone
CID 148932275

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone (CID 146920378) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccncn4)C3)c21.
What is the InChIKey of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone?
The InChIKey is ADBGGQORWKGMGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N5O4S/c20-18-17-14(11-29(26,27)23-18)4-1-5-16(17)28-10-13-3-2-8-24(9-13)19(25)15-6-7-21-12-22-15/h1,4-7,12-13H,2-3,8-11H2,(H2,20,23)/t13-/m0/s1.
What are the key properties of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone has a molecular weight of 415.48 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 146920378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).