6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H26Cl2FN3O4S — CID 155717118

IUPAC6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)C1CN(CCSC)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H26Cl2FN3O4S/c1-15(7-8-28-23(31)14-33-17-4-5-18(26)19(27)12-17)29-24(32)22-13-30(9-10-35-2)20-11-16(25)3-6-21(20)34-22/h3-6,11-12,22H,1,7-10,13-14H2,2H3,(H,28,31)(H,29,32)
InChIKeyGCSSYOOJUCPOLJ-UHFFFAOYSA-N
MW542.46 g/mol
LogP4.28
Rot. Bonds11

About 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 155717118) has the molecular formula C24H26Cl2FN3O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID155717118
Molecular FormulaC24H26Cl2FN3O4S
Molecular Weight542.46 g/mol
Exact Mass541.10
IUPAC Name6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)C1CN(CCSC)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H26Cl2FN3O4S/c1-15(7-8-28-23(31)14-33-17-4-5-18(26)19(27)12-17)29-24(32)22-13-30(9-10-35-2)20-11-16(25)3-6-21(20)34-22/h3-6,11-12,22H,1,7-10,13-14H2,2H3,(H,28,31)(H,29,32)
InChIKeyGCSSYOOJUCPOLJ-UHFFFAOYSA-N
XLogP4.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 166853507
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 174169074
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 166853455
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(2-fluorocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717007
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717063
6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155260145
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]pent-1-en-2-yl]-4-(5-methyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717117
tert-butyl 2-[(2R)-6-chloro-2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate
CID 155260194
4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 170002997
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
(2S,4S)-6-chloro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]but-3-enyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 174169637

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 155717118) is 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)C1CN(CCSC)c2cc(Cl)ccc2O1.
What is the InChIKey of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GCSSYOOJUCPOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN3O4S/c1-15(7-8-28-23(31)14-33-17-4-5-18(26)19(27)12-17)29-24(32)22-13-30(9-10-35-2)20-11-16(25)3-6-21(20)34-22/h3-6,11-12,22H,1,7-10,13-14H2,2H3,(H,28,31)(H,29,32).
What are the key properties of 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 542.46 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 155717118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).