(6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

C22H24N4O2S2 — CID 92591379

IUPAC(6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2snnc2C)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C22H24N4O2S2/c1-3-25-10-11-26(22(28)20-15(2)23-24-30-20)14-18(21(25)27)13-16-6-8-17(9-7-16)19-5-4-12-29-19/h4-9,12,18H,3,10-11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyUUEWQTGQIVTHSF-GOSISDBHSA-N
MW440.59 g/mol
LogP3.74
Rot. Bonds5

About (6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

(6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92591379) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92591379
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC Name(6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2snnc2C)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C22H24N4O2S2/c1-3-25-10-11-26(22(28)20-15(2)23-24-30-20)14-18(21(25)27)13-16-6-8-17(9-7-16)19-5-4-12-29-19/h4-9,12,18H,3,10-11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyUUEWQTGQIVTHSF-GOSISDBHSA-N
XLogP3.74
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-4-propyl-1-(pyridine-4-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587068
(6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587074
1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230038
1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230047
(6S)-1-(2-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92566250
(6R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 136774828
(6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92604565
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92608405
1-(cyclopentanecarbonyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230007
(6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587167
(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591280
(3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124971646

Frequently Asked Questions

What is the IUPAC name of (6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92591379) is (6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)c2snnc2C)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O.
What is the InChIKey of (6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is UUEWQTGQIVTHSF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-3-25-10-11-26(22(28)20-15(2)23-24-30-20)14-18(21(25)27)13-16-6-8-17(9-7-16)19-5-4-12-29-19/h4-9,12,18H,3,10-11,13-14H2,1-2H3/t18-/m1/s1.
What are the key properties of (6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
(6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 440.59 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92591379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).