1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C25H34N4O4S2 — CID 42778679

IUPAC1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCOc1cccc(Cc2nsc(N3CCCN(S(=O)(=O)CC45CCC(CC4=O)C5(C)C)CC3)n2)c1
InChIInChI=1S/C25H34N4O4S2/c1-24(2)19-8-9-25(24,21(30)16-19)17-35(31,32)29-11-5-10-28(12-13-29)23-26-22(27-34-23)15-18-6-4-7-20(14-18)33-3/h4,6-7,14,19H,5,8-13,15-17H2,1-3H3
InChIKeyPZUPLMFLARBDMX-UHFFFAOYSA-N
MW518.71 g/mol
LogP3.37
Rot. Bonds7

About 1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 42778679) has the molecular formula C25H34N4O4S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID42778679
Molecular FormulaC25H34N4O4S2
Molecular Weight518.71 g/mol
Exact Mass518.20
IUPAC Name1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCOc1cccc(Cc2nsc(N3CCCN(S(=O)(=O)CC45CCC(CC4=O)C5(C)C)CC3)n2)c1
InChIInChI=1S/C25H34N4O4S2/c1-24(2)19-8-9-25(24,21(30)16-19)17-35(31,32)29-11-5-10-28(12-13-29)23-26-22(27-34-23)15-18-6-4-7-20(14-18)33-3/h4,6-7,14,19H,5,8-13,15-17H2,1-3H3
InChIKeyPZUPLMFLARBDMX-UHFFFAOYSA-N
XLogP3.37
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.71
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 42775302
3-[(3-methoxyphenyl)methyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 7330849
3-[(3-methoxyphenyl)methyl]-5-(4-naphthalen-1-ylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 4174135
3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 42778689
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570
phenyl 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
CID 91642031
(1R)-1-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 167321761
(4S)-1-[[4-(2-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 25090971
(1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 98269632
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 4638010
(1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 44570340
(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 1276140

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 42778679) is 1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is COc1cccc(Cc2nsc(N3CCCN(S(=O)(=O)CC45CCC(CC4=O)C5(C)C)CC3)n2)c1.
What is the InChIKey of 1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is PZUPLMFLARBDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S2/c1-24(2)19-8-9-25(24,21(30)16-19)17-35(31,32)29-11-5-10-28(12-13-29)23-26-22(27-34-23)15-18-6-4-7-20(14-18)33-3/h4,6-7,14,19H,5,8-13,15-17H2,1-3H3.
What are the key properties of 1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 518.71 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 42778679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).