[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone

C24H27N3O3S — CID 53171716

IUPAC[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESCCc1ccc(C2=C(C)C(N3CCCN(C(=O)c4ccccc4)CC3)=NS2(=O)=O)cc1
InChIInChI=1S/C24H27N3O3S/c1-3-19-10-12-20(13-11-19)22-18(2)23(25-31(22,29)30)26-14-7-15-27(17-16-26)24(28)21-8-5-4-6-9-21/h4-6,8-13H,3,7,14-17H2,1-2H3
InChIKeyOOAITNZQBRFMGM-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.57
Rot. Bonds3

About [4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone

[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 53171716) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is [4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID53171716
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESCCc1ccc(C2=C(C)C(N3CCCN(C(=O)c4ccccc4)CC3)=NS2(=O)=O)cc1
InChIInChI=1S/C24H27N3O3S/c1-3-19-10-12-20(13-11-19)22-18(2)23(25-31(22,29)30)26-14-7-15-27(17-16-26)24(28)21-8-5-4-6-9-21/h4-6,8-13H,3,7,14-17H2,1-2H3
InChIKeyOOAITNZQBRFMGM-UHFFFAOYSA-N
XLogP3.57
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 53171714
1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 53171544
3-methyl-1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 53171527
(1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53171551
1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one
CID 53171637
(2S)-2-methyl-1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]butan-1-one
CID 95102134
N-butan-2-yl-4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepane-1-carboxamide
CID 53187144
2-ethyl-1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]butan-1-one
CID 53171565
4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
CID 53187145
3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide
CID 53187194
N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide
CID 53187132
N-(furan-2-ylmethyl)-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide
CID 53187100

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone (CID 53171716) is [4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone is CCc1ccc(C2=C(C)C(N3CCCN(C(=O)c4ccccc4)CC3)=NS2(=O)=O)cc1.
What is the InChIKey of [4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is OOAITNZQBRFMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-3-19-10-12-20(13-11-19)22-18(2)23(25-31(22,29)30)26-14-7-15-27(17-16-26)24(28)21-8-5-4-6-9-21/h4-6,8-13H,3,7,14-17H2,1-2H3.
What are the key properties of [4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone?
[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 437.57 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 53171716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).