[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C22H25N3O4S2 — CID 55487268

IUPAC[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)N(c1nccs1)C1CCCCC1
InChIInChI=1S/C22H25N3O4S2/c1-14(21(28)25(22-23-11-12-30-22)15-7-3-2-4-8-15)29-19(26)13-18-20(27)24-16-9-5-6-10-17(16)31-18/h5-6,9-12,14-15,18H,2-4,7-8,13H2,1H3,(H,24,27)
InChIKeyRLWKHIGVAXNJOT-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.24
Rot. Bonds6

About [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 55487268) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID55487268
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)N(c1nccs1)C1CCCCC1
InChIInChI=1S/C22H25N3O4S2/c1-14(21(28)25(22-23-11-12-30-22)15-7-3-2-4-8-15)29-19(26)13-18-20(27)24-16-9-5-6-10-17(16)31-18/h5-6,9-12,14-15,18H,2-4,7-8,13H2,1H3,(H,24,27)
InChIKeyRLWKHIGVAXNJOT-UHFFFAOYSA-N
XLogP4.24
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607996
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276425
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608091
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 24596831
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
N-cyclohexyl-N-ethyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 46087527
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55497682
methyl 1-[2-[(2S)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]oxy-2-oxoethyl]indole-3-carboxylate
CID 30177123
[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607220
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274381
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-methoxypyridine-3-carboxylate
CID 55556532
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55418821

Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 55487268) is [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)N(c1nccs1)C1CCCCC1.
What is the InChIKey of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is RLWKHIGVAXNJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-14(21(28)25(22-23-11-12-30-22)15-7-3-2-4-8-15)29-19(26)13-18-20(27)24-16-9-5-6-10-17(16)31-18/h5-6,9-12,14-15,18H,2-4,7-8,13H2,1H3,(H,24,27).
What are the key properties of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 459.59 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 55487268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).