tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate

C27H26N2O4S — CID 1454911

IUPACtert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)NCCC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C27H26N2O4S/c1-27(2,3)33-26(32)19-14-12-18(13-15-19)25(31)28-17-16-24(30)29-20-8-4-6-10-22(20)34-23-11-7-5-9-21(23)29/h4-15H,16-17H2,1-3H3,(H,28,31)
InChIKeyGKIDZIUXZUAXRR-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.59
Rot. Bonds5

About tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate

tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate (PubChem CID 1454911) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate
PubChem CID1454911
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Nametert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)NCCC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C27H26N2O4S/c1-27(2,3)33-26(32)19-14-12-18(13-15-19)25(31)28-17-16-24(30)29-20-8-4-6-10-22(20)34-23-11-7-5-9-21(23)29/h4-15H,16-17H2,1-3H3,(H,28,31)
InChIKeyGKIDZIUXZUAXRR-UHFFFAOYSA-N
XLogP5.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate with MolForge

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Related Compounds

tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
CID 16617166
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
3-bromo-1-phenothiazin-10-ylpropan-1-one
CID 3487991
2,2-dimethyl-1-phenothiazin-10-ylpropan-1-one;methane
CID 158923820
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
CID 4211573
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921611
N'-(4-methoxybenzoyl)phenothiazine-10-carbohydrazide
CID 4928260
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
CID 162139404
CID 162139404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate?
The IUPAC name of tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate (CID 1454911) is tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate?
The canonical SMILES for tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate is CC(C)(C)OC(=O)c1ccc(C(=O)NCCC(=O)N2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate?
The InChIKey is GKIDZIUXZUAXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-27(2,3)33-26(32)19-14-12-18(13-15-19)25(31)28-17-16-24(30)29-20-8-4-6-10-22(20)34-23-11-7-5-9-21(23)29/h4-15H,16-17H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate?
tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate has a molecular weight of 474.58 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate is sourced from PubChem (CID 1454911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).