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

C19H24FN3O4S — CID 53171559

IUPAC1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1
InChIInChI=1S/C19H24FN3O4S/c1-14-18(15-4-6-16(20)7-5-15)28(25,26)21-19(14)23-10-3-9-22(11-12-23)17(24)8-13-27-2/h4-7H,3,8-13H2,1-2H3
InChIKeyAKAJAHXOQRLHTH-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.87
Rot. Bonds4

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

1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one (PubChem CID 53171559) has the molecular formula C19H24FN3O4S and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
PubChem CID53171559
Molecular FormulaC19H24FN3O4S
Molecular Weight409.48 g/mol
Exact Mass409.15
IUPAC Name1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1
InChIInChI=1S/C19H24FN3O4S/c1-14-18(15-4-6-16(20)7-5-15)28(25,26)21-19(14)23-10-3-9-22(11-12-23)17(24)8-13-27-2/h4-7H,3,8-13H2,1-2H3
InChIKeyAKAJAHXOQRLHTH-UHFFFAOYSA-N
XLogP1.87
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
5-(4-fluorophenyl)-4-methyl-3-piperidin-1-yl-1,2-thiazole 1,1-dioxide
CID 20934698
1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 53171544
4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
CID 53187145
(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
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
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-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 53171716
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
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108533747

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 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) is 1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1.
What is the InChIKey of 1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
The InChIKey is AKAJAHXOQRLHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4S/c1-14-18(15-4-6-16(20)7-5-15)28(25,26)21-19(14)23-10-3-9-22(11-12-23)17(24)8-13-27-2/h4-7H,3,8-13H2,1-2H3.
What are the key properties of 1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one has a molecular weight of 409.48 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 53171559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).