[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C22H24N2O4S — CID 46810810

IUPAC[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCCC(NC(=O)C(C)OC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccccc1
InChIInChI=1S/C22H24N2O4S/c1-3-7-17(15-8-5-4-6-9-15)24-21(26)14(2)28-22(27)16-10-11-19-18(12-16)23-20(25)13-29-19/h4-6,8-12,14,17H,3,7,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyUPGUWCKYZQHWLD-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.93
Rot. Bonds7

About [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 46810810) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID46810810
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCCC(NC(=O)C(C)OC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccccc1
InChIInChI=1S/C22H24N2O4S/c1-3-7-17(15-8-5-4-6-9-15)24-21(26)14(2)28-22(27)16-10-11-19-18(12-16)23-20(25)13-29-19/h4-6,8-12,14,17H,3,7,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyUPGUWCKYZQHWLD-UHFFFAOYSA-N
XLogP3.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7520482
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239097
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239182
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239079
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506008
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506007
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate
CID 55366676
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729105
[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729093
N-[2-(dimethylamino)-2-phenylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51153640
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 9484024
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848354

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 46810810) is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CCCC(NC(=O)C(C)OC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is UPGUWCKYZQHWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-3-7-17(15-8-5-4-6-9-15)24-21(26)14(2)28-22(27)16-10-11-19-18(12-16)23-20(25)13-29-19/h4-6,8-12,14,17H,3,7,13H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 46810810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).