(6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide

C13H21N5O2 — CID 124945058

IUPAC(6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(Cc2cnc[nH]2)CCN(C(C)=O)C1
InChIInChI=1S/C13H21N5O2/c1-10(19)18-4-3-17(8-12-5-15-9-16-12)6-11(7-18)13(20)14-2/h5,9,11H,3-4,6-8H2,1-2H3,(H,14,20)(H,15,16)/t11-/m0/s1
InChIKeyBOAMYCFEZQBUKV-NSHDSACASA-N
MW279.34 g/mol
LogP-0.56
Rot. Bonds3

About (6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide

(6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide (PubChem CID 124945058) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
PubChem CID124945058
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name(6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(Cc2cnc[nH]2)CCN(C(C)=O)C1
InChIInChI=1S/C13H21N5O2/c1-10(19)18-4-3-17(8-12-5-15-9-16-12)6-11(7-18)13(20)14-2/h5,9,11H,3-4,6-8H2,1-2H3,(H,14,20)(H,15,16)/t11-/m0/s1
InChIKeyBOAMYCFEZQBUKV-NSHDSACASA-N
XLogP-0.56
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide with MolForge

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Related Compounds

(6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125019920
1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide
CID 127247929
(6S)-1-acetyl-4-(1H-indol-4-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124959435
1-acetyl-N-methyl-4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane-6-carboxamide
CID 110107506
3-[(2R)-4-acetyl-1-(1H-imidazol-5-ylmethyl)piperazin-2-yl]-N-methylbenzamide
CID 124976849
1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide
CID 127245448
1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 127245431
(6S)-1-acetyl-N-methyl-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 124945127
(6S)-1-acetyl-4-[2-(azepan-1-yl)acetyl]-N-methyl-1,4-diazepane-6-carboxamide
CID 124974127
(6R)-1-acetyl-4-(cyclopentanecarbonyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124995488
1-(1H-imidazol-5-ylmethyl)-N-methylpiperidin-4-amine
CID 69118261
2,2-dimethylpropyl 4-(1H-imidazol-5-ylmethyl)piperazine-1-carboxylate
CID 159801714

Frequently Asked Questions

What is the IUPAC name of (6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide (CID 124945058) is (6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide is CNC(=O)[C@H]1CN(Cc2cnc[nH]2)CCN(C(C)=O)C1.
What is the InChIKey of (6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide?
The InChIKey is BOAMYCFEZQBUKV-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N5O2/c1-10(19)18-4-3-17(8-12-5-15-9-16-12)6-11(7-18)13(20)14-2/h5,9,11H,3-4,6-8H2,1-2H3,(H,14,20)(H,15,16)/t11-/m0/s1.
What are the key properties of (6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide?
(6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide has a molecular weight of 279.34 g/mol, XLogP of -0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124945058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).