1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide

C13H20N4O2S — CID 127247929

IUPAC1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(Cc2cncs2)CCN(C(C)=O)C1
InChIInChI=1S/C13H20N4O2S/c1-10(18)17-4-3-16(8-12-5-15-9-20-12)6-11(7-17)13(19)14-2/h5,9,11H,3-4,6-8H2,1-2H3,(H,14,19)
InChIKeyVSLOZRUYALHIQR-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.17
Rot. Bonds3

About 1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide

1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide (PubChem CID 127247929) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide
PubChem CID127247929
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(Cc2cncs2)CCN(C(C)=O)C1
InChIInChI=1S/C13H20N4O2S/c1-10(18)17-4-3-16(8-12-5-15-9-20-12)6-11(7-17)13(19)14-2/h5,9,11H,3-4,6-8H2,1-2H3,(H,14,19)
InChIKeyVSLOZRUYALHIQR-UHFFFAOYSA-N
XLogP0.17
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124945058
1-[(2S)-2-methyl-4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanone
CID 141277856
1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 127245431
1-acetyl-N-methyl-4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane-6-carboxamide
CID 110107506
(6S)-1-acetyl-4-(1H-indol-4-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124959435
1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide
CID 127245448
(6S)-1-acetyl-N-methyl-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 124945127
1-[3,3-dimethyl-4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanone
CID 75500701
(6S)-1-acetyl-4-[2-(azepan-1-yl)acetyl]-N-methyl-1,4-diazepane-6-carboxamide
CID 124974127
(6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide
CID 125005490
methyl (3S,4S)-3-methyl-1-(1,3-thiazol-5-ylmethyl)piperidine-4-carboxylate
CID 129399501
(6R)-1-acetyl-4-(cyclopentanecarbonyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124995488

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide (CID 127247929) is 1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide is CNC(=O)C1CN(Cc2cncs2)CCN(C(C)=O)C1.
What is the InChIKey of 1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide?
The InChIKey is VSLOZRUYALHIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-10(18)17-4-3-16(8-12-5-15-9-20-12)6-11(7-17)13(19)14-2/h5,9,11H,3-4,6-8H2,1-2H3,(H,14,19).
What are the key properties of 1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide?
1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide has a molecular weight of 296.40 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127247929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).