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

C23H26N4O3S — CID 53171714

IUPAC[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESCCc1ccc(C2=C(C)C(N3CCCN(C(=O)c4cccnc4)CC3)=NS2(=O)=O)cc1
InChIInChI=1S/C23H26N4O3S/c1-3-18-7-9-19(10-8-18)21-17(2)22(25-31(21,29)30)26-12-5-13-27(15-14-26)23(28)20-6-4-11-24-16-20/h4,6-11,16H,3,5,12-15H2,1-2H3
InChIKeyLXDLWMVQYMCHJW-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.96
Rot. Bonds3

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

[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (PubChem CID 53171714) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 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]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
PubChem CID53171714
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESCCc1ccc(C2=C(C)C(N3CCCN(C(=O)c4cccnc4)CC3)=NS2(=O)=O)cc1
InChIInChI=1S/C23H26N4O3S/c1-3-18-7-9-19(10-8-18)21-17(2)22(25-31(21,29)30)26-12-5-13-27(15-14-26)23(28)20-6-4-11-24-16-20/h4,6-11,16H,3,5,12-15H2,1-2H3
InChIKeyLXDLWMVQYMCHJW-UHFFFAOYSA-N
XLogP2.96
TPSA82.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 53171716
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
1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 53171544
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
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
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 70731187
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
N-[1-[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]pyridine-3-carboxamide
CID 53171326
4-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
CID 53187128
3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide
CID 53187194
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108756308

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]-pyridin-3-ylmethanone?
The IUPAC name of [4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (CID 53171714) is [4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.
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]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is CCc1ccc(C2=C(C)C(N3CCCN(C(=O)c4cccnc4)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]-pyridin-3-ylmethanone?
The InChIKey is LXDLWMVQYMCHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-18-7-9-19(10-8-18)21-17(2)22(25-31(21,29)30)26-12-5-13-27(15-14-26)23(28)20-6-4-11-24-16-20/h4,6-11,16H,3,5,12-15H2,1-2H3.
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]-pyridin-3-ylmethanone?
[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone has a molecular weight of 438.55 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]-pyridin-3-ylmethanone is sourced from PubChem (CID 53171714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).