1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one

C21H29N3O3S — CID 53171637

IUPAC1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1
InChIInChI=1S/C21H29N3O3S/c1-4-5-7-19(25)23-12-6-13-24(15-14-23)21-17(3)20(28(26,27)22-21)18-10-8-16(2)9-11-18/h8-11H,4-7,12-15H2,1-3H3
InChIKeyAEJXHMWMGJBSGI-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.19
Rot. Bonds4

About 1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one

1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 53171637) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one
PubChem CID53171637
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1
InChIInChI=1S/C21H29N3O3S/c1-4-5-7-19(25)23-12-6-13-24(15-14-23)21-17(3)20(28(26,27)22-21)18-10-8-16(2)9-11-18/h8-11H,4-7,12-15H2,1-3H3
InChIKeyAEJXHMWMGJBSGI-UHFFFAOYSA-N
XLogP3.19
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 53171544
(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
1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 53171559
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
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-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-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 53171716
1-[4-[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 53171648
[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 53171714
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
N-(furan-2-ylmethyl)-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide
CID 53187100
N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide
CID 53187132

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 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) is 1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is AEJXHMWMGJBSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-4-5-7-19(25)23-12-6-13-24(15-14-23)21-17(3)20(28(26,27)22-21)18-10-8-16(2)9-11-18/h8-11H,4-7,12-15H2,1-3H3.
What are the key properties of 1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one?
1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 403.55 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 53171637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).