(2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H26N2O4S — CID 9428525

IUPAC(2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)CSc2ccc(OCC)cc2)c2ccccc2O1
InChIInChI=1S/C22H26N2O4S/c1-3-13-23-22(26)20-14-24(18-7-5-6-8-19(18)28-20)21(25)15-29-17-11-9-16(10-12-17)27-4-2/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyOMAJSWDYURYYMB-FQEVSTJZSA-N
MW414.53 g/mol
LogP3.50
Rot. Bonds8

About (2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9428525) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9428525
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)CSc2ccc(OCC)cc2)c2ccccc2O1
InChIInChI=1S/C22H26N2O4S/c1-3-13-23-22(26)20-14-24(18-7-5-6-8-19(18)28-20)21(25)15-29-17-11-9-16(10-12-17)27-4-2/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyOMAJSWDYURYYMB-FQEVSTJZSA-N
XLogP3.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(2-phenylsulfanylacetyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101031
(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101888
(2R)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101890
(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101598
tert-butyl N-[3-oxo-3-[(2S)-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propyl]carbamate
CID 9425323
(2S)-4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945493
(2R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109044
(2S)-4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109023
(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41292868
(2S)-4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946255
(2R)-4-[2-(2,4-dichlorophenyl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101642
(2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101163

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9428525) is (2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@@H]1CN(C(=O)CSc2ccc(OCC)cc2)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OMAJSWDYURYYMB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-3-13-23-22(26)20-14-24(18-7-5-6-8-19(18)28-20)21(25)15-29-17-11-9-16(10-12-17)27-4-2/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9428525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).