2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate

C22H26N4O4S — CID 6733987

IUPAC2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate
SMILESCCN(CCOC(=O)NNC(=O)CC1Sc2ccccc2NC1=O)c1cccc(C)c1
InChIInChI=1S/C22H26N4O4S/c1-3-26(16-8-6-7-15(2)13-16)11-12-30-22(29)25-24-20(27)14-19-21(28)23-17-9-4-5-10-18(17)31-19/h4-10,13,19H,3,11-12,14H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)
InChIKeyDCQFSDUOGLCQHC-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.08
Rot. Bonds7

About 2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate

2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate (PubChem CID 6733987) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate.

Molecular Properties

Compound Name2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate
PubChem CID6733987
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate
SMILESCCN(CCOC(=O)NNC(=O)CC1Sc2ccccc2NC1=O)c1cccc(C)c1
InChIInChI=1S/C22H26N4O4S/c1-3-26(16-8-6-7-15(2)13-16)11-12-30-22(29)25-24-20(27)14-19-21(28)23-17-9-4-5-10-18(17)31-19/h4-10,13,19H,3,11-12,14H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)
InChIKeyDCQFSDUOGLCQHC-UHFFFAOYSA-N
XLogP3.08
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate?
The IUPAC name of 2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate (CID 6733987) is 2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate.
What is the SMILES notation for 2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate?
The canonical SMILES for 2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate is CCN(CCOC(=O)NNC(=O)CC1Sc2ccccc2NC1=O)c1cccc(C)c1.
What is the InChIKey of 2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate?
The InChIKey is DCQFSDUOGLCQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-3-26(16-8-6-7-15(2)13-16)11-12-30-22(29)25-24-20(27)14-19-21(28)23-17-9-4-5-10-18(17)31-19/h4-10,13,19H,3,11-12,14H2,1-2H3,(H,23,28)(H,24,27)(H,25,29).
What are the key properties of 2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate?
2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate has a molecular weight of 442.54 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-3-methylanilino)ethyl N-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]carbamate is sourced from PubChem (CID 6733987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).