(3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C20H25N5O3 — CID 95553783

IUPAC(3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NCCc1cnccn1)CO2
InChIInChI=1S/C20H25N5O3/c1-24(2)20(27)14-4-5-18-17(10-14)25(3)16(13-28-18)11-19(26)23-7-6-15-12-21-8-9-22-15/h4-5,8-10,12,16H,6-7,11,13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyDGKYGTXCYWFTNQ-INIZCTEOSA-N
MW383.45 g/mol
LogP1.12
Rot. Bonds6

About (3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

(3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 95553783) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID95553783
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name(3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NCCc1cnccn1)CO2
InChIInChI=1S/C20H25N5O3/c1-24(2)20(27)14-4-5-18-17(10-14)25(3)16(13-28-18)11-19(26)23-7-6-15-12-21-8-9-22-15/h4-5,8-10,12,16H,6-7,11,13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyDGKYGTXCYWFTNQ-INIZCTEOSA-N
XLogP1.12
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 95553783) is (3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CN(C)C(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NCCc1cnccn1)CO2.
What is the InChIKey of (3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is DGKYGTXCYWFTNQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-24(2)20(27)14-4-5-18-17(10-14)25(3)16(13-28-18)11-19(26)23-7-6-15-12-21-8-9-22-15/h4-5,8-10,12,16H,6-7,11,13H2,1-3H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
(3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N,4-trimethyl-3-[2-oxo-2-(2-pyrazin-2-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 95553783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).