5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C18H18N4O5S2 — CID 132670082

IUPAC5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCc2nc(-c3cccs3)no2)Oc2ccccc21
InChIInChI=1S/C18H18N4O5S2/c1-29(24,25)22-9-8-14(26-13-6-3-2-5-12(13)22)18(23)19-11-16-20-17(21-27-16)15-7-4-10-28-15/h2-7,10,14H,8-9,11H2,1H3,(H,19,23)
InChIKeyQRDBOSNYZSNYEF-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.03
Rot. Bonds5

About 5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 132670082) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID132670082
Molecular FormulaC18H18N4O5S2
Molecular Weight434.50 g/mol
Exact Mass434.07
IUPAC Name5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCc2nc(-c3cccs3)no2)Oc2ccccc21
InChIInChI=1S/C18H18N4O5S2/c1-29(24,25)22-9-8-14(26-13-6-3-2-5-12(13)22)18(23)19-11-16-20-17(21-27-16)15-7-4-10-28-15/h2-7,10,14H,8-9,11H2,1H3,(H,19,23)
InChIKeyQRDBOSNYZSNYEF-UHFFFAOYSA-N
XLogP2.03
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 50947861
1-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 50945072
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132674559
(2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52524866
5-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51127202
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclohexanecarboxamide
CID 110293437
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110293463
5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46774259
(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491086
(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38103410
(2R)-N-(2-cyclopentylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125052140
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of 5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 132670082) is 5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for 5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for 5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCc2nc(-c3cccs3)no2)Oc2ccccc21.
What is the InChIKey of 5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is QRDBOSNYZSNYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S2/c1-29(24,25)22-9-8-14(26-13-6-3-2-5-12(13)22)18(23)19-11-16-20-17(21-27-16)15-7-4-10-28-15/h2-7,10,14H,8-9,11H2,1H3,(H,19,23).
What are the key properties of 5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 132670082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).