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

C19H24ClN3O4S — CID 53171648

IUPAC1-[4-[5-(3-chlorophenyl)-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(c3cccc(Cl)c3)=C2C)CC1
InChIInChI=1S/C19H24ClN3O4S/c1-14-18(15-5-3-6-16(20)13-15)28(25,26)21-19(14)23-9-4-8-22(10-11-23)17(24)7-12-27-2/h3,5-6,13H,4,7-12H2,1-2H3
InChIKeyDJURRKZFBBPXLN-UHFFFAOYSA-N
MW425.94 g/mol
LogP2.38
Rot. Bonds4

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

1-[4-[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one (PubChem CID 53171648) has the molecular formula C19H24ClN3O4S and a molecular weight of 425.94 g/mol. Its IUPAC name is 1-[4-[5-(3-chlorophenyl)-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-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
PubChem CID53171648
Molecular FormulaC19H24ClN3O4S
Molecular Weight425.94 g/mol
Exact Mass425.12
IUPAC Name1-[4-[5-(3-chlorophenyl)-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(c3cccc(Cl)c3)=C2C)CC1
InChIInChI=1S/C19H24ClN3O4S/c1-14-18(15-5-3-6-16(20)13-15)28(25,26)21-19(14)23-9-4-8-22(10-11-23)17(24)7-12-27-2/h3,5-6,13H,4,7-12H2,1-2H3
InChIKeyDJURRKZFBBPXLN-UHFFFAOYSA-N
XLogP2.38
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[5-(3-chlorophenyl)-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-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 53171559
5-(3-chlorophenyl)-4-methyl-3-(4-methylpiperazin-1-yl)-1,2-thiazole 1,1-dioxide
CID 22512367
1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 53171544
5-(3-chlorophenyl)-3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-1,2-thiazole 1,1-dioxide
CID 53187186
5-(3-chlorophenyl)-4-methyl-3-(4-propylpiperazin-1-yl)-1,2-thiazole 1,1-dioxide
CID 22512369
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
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-[1-[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-propan-2-ylurea
CID 53187044
N-[1-[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]furan-3-carboxamide
CID 53171415
5-(4-chlorophenyl)-4-methyl-3-pyrrolidin-1-yl-1,2-thiazole 1,1-dioxide
CID 22512110
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
4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
CID 53187145

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-chlorophenyl)-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-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one (CID 53171648) is 1-[4-[5-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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(c3cccc(Cl)c3)=C2C)CC1.
What is the InChIKey of 1-[4-[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
The InChIKey is DJURRKZFBBPXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4S/c1-14-18(15-5-3-6-16(20)13-15)28(25,26)21-19(14)23-9-4-8-22(10-11-23)17(24)7-12-27-2/h3,5-6,13H,4,7-12H2,1-2H3.
What are the key properties of 1-[4-[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
1-[4-[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one has a molecular weight of 425.94 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 53171648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).