1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one

C18H21N3O2S — CID 49327875

IUPAC1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one
SMILESCCc1nc(C)c(C(=O)N2CCNC(=O)CC2c2ccccc2)s1
InChIInChI=1S/C18H21N3O2S/c1-3-16-20-12(2)17(24-16)18(23)21-10-9-19-15(22)11-14(21)13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,19,22)
InChIKeyJVTHFKSKUZBBQK-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.72
Rot. Bonds3

About 1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one

1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one (PubChem CID 49327875) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one
PubChem CID49327875
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one
SMILESCCc1nc(C)c(C(=O)N2CCNC(=O)CC2c2ccccc2)s1
InChIInChI=1S/C18H21N3O2S/c1-3-16-20-12(2)17(24-16)18(23)21-10-9-19-15(22)11-14(21)13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,19,22)
InChIKeyJVTHFKSKUZBBQK-UHFFFAOYSA-N
XLogP2.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-1-(2-methylpyrimidine-4-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 95144787
(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734216
1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 56817974
N-[4-methyl-5-[(7S)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 95140544
(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone
CID 96997050
1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
CID 126801090
(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one
CID 95141444
(7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
CID 94674997
(7S)-1-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one
CID 99805056
[2-(4-ethylphenyl)piperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 120740905
7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
CID 56819649
[2-(4-ethylphenyl)piperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 120741303

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one (CID 49327875) is 1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one is CCc1nc(C)c(C(=O)N2CCNC(=O)CC2c2ccccc2)s1.
What is the InChIKey of 1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one?
The InChIKey is JVTHFKSKUZBBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-3-16-20-12(2)17(24-16)18(23)21-10-9-19-15(22)11-14(21)13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,19,22).
What are the key properties of 1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one?
1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one has a molecular weight of 343.45 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 49327875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).