(6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide

C13H19N5O3 — CID 125003753

IUPAC(6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)Cn2ccnc2)C[C@@H](C(N)=O)C1
InChIInChI=1S/C13H19N5O3/c1-10(19)17-4-5-18(7-11(6-17)13(14)21)12(20)8-16-3-2-15-9-16/h2-3,9,11H,4-8H2,1H3,(H2,14,21)/t11-/m0/s1
InChIKeySTSUMKJNZHONHY-NSHDSACASA-N
MW293.33 g/mol
LogP-1.32
Rot. Bonds3

About (6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide

(6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide (PubChem CID 125003753) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is (6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide
PubChem CID125003753
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name(6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)Cn2ccnc2)C[C@@H](C(N)=O)C1
InChIInChI=1S/C13H19N5O3/c1-10(19)17-4-5-18(7-11(6-17)13(14)21)12(20)8-16-3-2-15-9-16/h2-3,9,11H,4-8H2,1H3,(H2,14,21)/t11-/m0/s1
InChIKeySTSUMKJNZHONHY-NSHDSACASA-N
XLogP-1.32
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-aminoazetidin-1-yl)-2-imidazol-1-ylethanone
CID 130585938
1-(4-ethylpiperazin-1-yl)-2-imidazol-1-ylethanone
CID 110849987
4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 110107410
1-acetyl-4-(2-cyclopropylacetyl)-1,4-diazepane-6-carboxamide
CID 110098430
1-(3-ethenylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 144507524
(6R)-1-acetyl-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124996817
1-(4-benzylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 110855809
2-imidazol-1-yl-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 124983601
(6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124982435
N-[4-[4-(2-imidazol-1-ylacetyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 46968479
(6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124999845
2-imidazol-1-yl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110854224

Frequently Asked Questions

What is the IUPAC name of (6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide (CID 125003753) is (6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide is CC(=O)N1CCN(C(=O)Cn2ccnc2)C[C@@H](C(N)=O)C1.
What is the InChIKey of (6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide?
The InChIKey is STSUMKJNZHONHY-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N5O3/c1-10(19)17-4-5-18(7-11(6-17)13(14)21)12(20)8-16-3-2-15-9-16/h2-3,9,11H,4-8H2,1H3,(H2,14,21)/t11-/m0/s1.
What are the key properties of (6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide?
(6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide has a molecular weight of 293.33 g/mol, XLogP of -1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 125003753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).