(6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide

C12H23N3O5S — CID 124950266

IUPAC(6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCCOCC(=O)N1CCN(S(C)(=O)=O)C[C@H](C(=O)NC)C1
InChIInChI=1S/C12H23N3O5S/c1-4-20-9-11(16)14-5-6-15(21(3,18)19)8-10(7-14)12(17)13-2/h10H,4-9H2,1-3H3,(H,13,17)/t10-/m1/s1
InChIKeyDAOFFCZDFBOOQU-SNVBAGLBSA-N
MW321.40 g/mol
LogP-1.51
Rot. Bonds5

About (6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide

(6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide (PubChem CID 124950266) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is (6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
PubChem CID124950266
Molecular FormulaC12H23N3O5S
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name(6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCCOCC(=O)N1CCN(S(C)(=O)=O)C[C@H](C(=O)NC)C1
InChIInChI=1S/C12H23N3O5S/c1-4-20-9-11(16)14-5-6-15(21(3,18)19)8-10(7-14)12(17)13-2/h10H,4-9H2,1-3H3,(H,13,17)/t10-/m1/s1
InChIKeyDAOFFCZDFBOOQU-SNVBAGLBSA-N
XLogP-1.51
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide
CID 127245373
1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 127245306
(6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide
CID 125005490
(6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide
CID 124981885
N-[[1-(2-ethoxyacetyl)piperidin-3-yl]methyl]methanesulfonamide
CID 60776412
2-ethoxy-1-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 64590973
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-ethoxyethanone
CID 60637524
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone
CID 95358475
(6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124942328
1-(2-ethoxyacetyl)piperidine-4-carbohydrazide
CID 63587204
(6R)-1-acetyl-N-methyl-4-morpholin-4-ylsulfonyl-1,4-diazepane-6-carboxamide
CID 124983384
(6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide
CID 125014125

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide (CID 124950266) is (6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide is CCOCC(=O)N1CCN(S(C)(=O)=O)C[C@H](C(=O)NC)C1.
What is the InChIKey of (6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The InChIKey is DAOFFCZDFBOOQU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-4-20-9-11(16)14-5-6-15(21(3,18)19)8-10(7-14)12(17)13-2/h10H,4-9H2,1-3H3,(H,13,17)/t10-/m1/s1.
What are the key properties of (6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
(6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide has a molecular weight of 321.40 g/mol, XLogP of -1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124950266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).