1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide

C10H19N3O5S — CID 127245306

IUPAC1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCOCC(=O)N1CCN(S(C)(=O)=O)CC(C(N)=O)C1
InChIInChI=1S/C10H19N3O5S/c1-18-7-9(14)12-3-4-13(19(2,16)17)6-8(5-12)10(11)15/h8H,3-7H2,1-2H3,(H2,11,15)
InChIKeyCTBJEFAAZWYMCO-UHFFFAOYSA-N
MW293.35 g/mol
LogP-2.16
Rot. Bonds4

About 1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide

1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide (PubChem CID 127245306) has the molecular formula C10H19N3O5S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
PubChem CID127245306
Molecular FormulaC10H19N3O5S
Molecular Weight293.35 g/mol
Exact Mass293.10
IUPAC Name1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCOCC(=O)N1CCN(S(C)(=O)=O)CC(C(N)=O)C1
InChIInChI=1S/C10H19N3O5S/c1-18-7-9(14)12-3-4-13(19(2,16)17)6-8(5-12)10(11)15/h8H,3-7H2,1-2H3,(H2,11,15)
InChIKeyCTBJEFAAZWYMCO-UHFFFAOYSA-N
XLogP-2.16
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 5-2.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide
CID 125014125
(6S)-1-methylsulfonyl-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-6-carboxamide
CID 125022912
(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide
CID 124952648
(6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124950266
(6R)-1-methylsulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepane-6-carboxamide
CID 124965285
(2R)-4-(2-methoxyacetyl)piperazine-2-carboxamide
CID 25391090
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 175652203
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone
CID 83083828
(6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 125027018
(6S)-1-(6-methylpyridine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124950491
1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 110098538

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide (CID 127245306) is 1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide is COCC(=O)N1CCN(S(C)(=O)=O)CC(C(N)=O)C1.
What is the InChIKey of 1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The InChIKey is CTBJEFAAZWYMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O5S/c1-18-7-9(14)12-3-4-13(19(2,16)17)6-8(5-12)10(11)15/h8H,3-7H2,1-2H3,(H2,11,15).
What are the key properties of 1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide has a molecular weight of 293.35 g/mol, XLogP of -2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).