(6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

C24H28N4O2S — CID 92587167

IUPAC(6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccnn2C)C[C@@H](Cc2cccc(-c3cccs3)c2)C1=O
InChIInChI=1S/C24H28N4O2S/c1-3-11-27-12-13-28(24(30)21-9-10-25-26(21)2)17-20(23(27)29)16-18-6-4-7-19(15-18)22-8-5-14-31-22/h4-10,14-15,20H,3,11-13,16-17H2,1-2H3/t20-/m1/s1
InChIKeySTTCYVSFHWJJAL-HXUWFJFHSA-N
MW436.58 g/mol
LogP3.70
Rot. Bonds6

About (6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

(6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92587167) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is (6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92587167
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name(6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccnn2C)C[C@@H](Cc2cccc(-c3cccs3)c2)C1=O
InChIInChI=1S/C24H28N4O2S/c1-3-11-27-12-13-28(24(30)21-9-10-25-26(21)2)17-20(23(27)29)16-18-6-4-7-19(15-18)22-8-5-14-31-22/h4-10,14-15,20H,3,11-13,16-17H2,1-2H3/t20-/m1/s1
InChIKeySTTCYVSFHWJJAL-HXUWFJFHSA-N
XLogP3.70
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
(6S)-1-(2-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92566250
(6S)-4-propyl-1-(pyridine-4-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587068
1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230038
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110230658
(6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587074
(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591280
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230409
4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 110230647
(6R)-4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591315
(6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587174
(6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92601606

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92587167) is (6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2ccnn2C)C[C@@H](Cc2cccc(-c3cccs3)c2)C1=O.
What is the InChIKey of (6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is STTCYVSFHWJJAL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-3-11-27-12-13-28(24(30)21-9-10-25-26(21)2)17-20(23(27)29)16-18-6-4-7-19(15-18)22-8-5-14-31-22/h4-10,14-15,20H,3,11-13,16-17H2,1-2H3/t20-/m1/s1.
What are the key properties of (6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
(6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 436.58 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92587167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).