[2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate

C26H32N2O6S — CID 54505711

IUPAC[2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate
SMILESCCCC(=O)ON1C(=O)C(Cc2ccc(OC)cc2)Sc2ccc(CNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C26H32N2O6S/c1-6-7-23(29)34-28-20-14-18(16-27-25(31)33-26(2,3)4)10-13-21(20)35-22(24(28)30)15-17-8-11-19(32-5)12-9-17/h8-14,22H,6-7,15-16H2,1-5H3,(H,27,31)
InChIKeyYFNXHXXQLRJUSQ-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.03
Rot. Bonds8

About [2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate

[2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate (PubChem CID 54505711) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate
PubChem CID54505711
Molecular FormulaC26H32N2O6S
Molecular Weight500.62 g/mol
Exact Mass500.20
IUPAC Name[2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate
SMILESCCCC(=O)ON1C(=O)C(Cc2ccc(OC)cc2)Sc2ccc(CNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C26H32N2O6S/c1-6-7-23(29)34-28-20-14-18(16-27-25(31)33-26(2,3)4)10-13-21(20)35-22(24(28)30)15-17-8-11-19(32-5)12-9-17/h8-14,22H,6-7,15-16H2,1-5H3,(H,27,31)
InChIKeyYFNXHXXQLRJUSQ-UHFFFAOYSA-N
XLogP5.03
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate
CID 54542153
2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride
CID 87887243
tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate
CID 67612074
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]phenyl]methyl]carbamate
CID 110457776
2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane
CID 142023210
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646726
tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921420
tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609050
tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate
CID 101473640
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate (CID 54505711) is [2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate is CCCC(=O)ON1C(=O)C(Cc2ccc(OC)cc2)Sc2ccc(CNC(=O)OC(C)(C)C)cc21.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate?
The InChIKey is YFNXHXXQLRJUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-6-7-23(29)34-28-20-14-18(16-27-25(31)33-26(2,3)4)10-13-21(20)35-22(24(28)30)15-17-8-11-19(32-5)12-9-17/h8-14,22H,6-7,15-16H2,1-5H3,(H,27,31).
What are the key properties of [2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate?
[2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate has a molecular weight of 500.62 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate is sourced from PubChem (CID 54505711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).