6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H29Cl2N3O5S — CID 163721108

IUPAC6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCSCCC(=O)N1CC(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(C)c4)(C2)C3)Oc2ccc(Cl)cc21
InChIInChI=1S/C27H29Cl2N3O5S/c1-16-9-18(4-5-19(16)29)36-12-23(33)30-26-13-27(14-26,15-26)31-25(35)22-11-32(24(34)7-8-38-2)20-10-17(28)3-6-21(20)37-22/h3-6,9-10,22H,7-8,11-15H2,1-2H3,(H,30,33)(H,31,35)
InChIKeyOSMFEEPXTVJQAZ-UHFFFAOYSA-N
MW578.52 g/mol
LogP4.14
Rot. Bonds9

About 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 163721108) has the molecular formula C27H29Cl2N3O5S and a molecular weight of 578.52 g/mol. Its IUPAC name is 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID163721108
Molecular FormulaC27H29Cl2N3O5S
Molecular Weight578.52 g/mol
Exact Mass577.12
IUPAC Name6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCSCCC(=O)N1CC(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(C)c4)(C2)C3)Oc2ccc(Cl)cc21
InChIInChI=1S/C27H29Cl2N3O5S/c1-16-9-18(4-5-19(16)29)36-12-23(33)30-26-13-27(14-26,15-26)31-25(35)22-11-32(24(34)7-8-38-2)20-10-17(28)3-6-21(20)37-22/h3-6,9-10,22H,7-8,11-15H2,1-2H3,(H,30,33)(H,31,35)
InChIKeyOSMFEEPXTVJQAZ-UHFFFAOYSA-N
XLogP4.14
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

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-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155256788
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1-fluorocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 151718512
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 142586616
(3R)-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 163542605
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 142586704
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163525279
6-chloro-4-(2-ethoxyethylsulfonyl)-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 163441748
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 142586609
(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 163863070
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
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 155256713

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 163721108) is 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CSCCC(=O)N1CC(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(C)c4)(C2)C3)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OSMFEEPXTVJQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O5S/c1-16-9-18(4-5-19(16)29)36-12-23(33)30-26-13-27(14-26,15-26)31-25(35)22-11-32(24(34)7-8-38-2)20-10-17(28)3-6-21(20)37-22/h3-6,9-10,22H,7-8,11-15H2,1-2H3,(H,30,33)(H,31,35).
What are the key properties of 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 578.52 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 163721108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).