cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate

C26H28N2O4S — CID 29434531

IUPACcis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21
InChIInChI=1S/C26H28N2O4S/c29-24(27-15-16-33-23-12-6-5-11-22(23)27)17-32-26(31)20-9-3-2-8-19(20)25(30)28-14-13-18-7-1-4-10-21(18)28/h1,4-7,10-12,19-20H,2-3,8-9,13-17H2/t19-,20+/m0/s1
InChIKeyFOKQEAYTPAPGQP-VQTJNVASSA-N
MW464.59 g/mol
LogP4.06
Rot. Bonds4

About cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate

cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate (PubChem CID 29434531) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
PubChem CID29434531
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Namecis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21
InChIInChI=1S/C26H28N2O4S/c29-24(27-15-16-33-23-12-6-5-11-22(23)27)17-32-26(31)20-9-3-2-8-19(20)25(30)28-14-13-18-7-1-4-10-21(18)28/h1,4-7,10-12,19-20H,2-3,8-9,13-17H2/t19-,20+/m0/s1
InChIKeyFOKQEAYTPAPGQP-VQTJNVASSA-N
XLogP4.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 51874280
(2-aminocyclopentyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 64823254
trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 2111160
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 46814270
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 50986049
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 55478833
2-(2,3-dihydroindole-1-carbonyl)-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 51166570
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate
CID 8518410
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
(2-methoxy-5-nitrophenyl)methyl 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 42983235

Frequently Asked Questions

What is the IUPAC name of cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate (CID 29434531) is cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate is O=C(OCC(=O)N1CCSc2ccccc21)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21.
What is the InChIKey of cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
The InChIKey is FOKQEAYTPAPGQP-VQTJNVASSA-N. The full InChI is InChI=1S/C26H28N2O4S/c29-24(27-15-16-33-23-12-6-5-11-22(23)27)17-32-26(31)20-9-3-2-8-19(20)25(30)28-14-13-18-7-1-4-10-21(18)28/h1,4-7,10-12,19-20H,2-3,8-9,13-17H2/t19-,20+/m0/s1.
What are the key properties of cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 29434531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).