methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate

C15H19N3O4S2 — CID 90901468

IUPACmethyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(CN(C)S(=O)c2c(C)cc(OC)cc2C)s1
InChIInChI=1S/C15H19N3O4S2/c1-9-6-11(21-4)7-10(2)13(9)24(20)18(3)8-12-16-17-14(23-12)15(19)22-5/h6-7H,8H2,1-5H3
InChIKeyQGJQJYRWFCGSAA-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.10
Rot. Bonds6

About methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate

methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 90901468) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID90901468
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Namemethyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(CN(C)S(=O)c2c(C)cc(OC)cc2C)s1
InChIInChI=1S/C15H19N3O4S2/c1-9-6-11(21-4)7-10(2)13(9)24(20)18(3)8-12-16-17-14(23-12)15(19)22-5/h6-7H,8H2,1-5H3
InChIKeyQGJQJYRWFCGSAA-UHFFFAOYSA-N
XLogP2.10
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate with MolForge

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Related Compounds

methyl 2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetate
CID 143749579
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate
CID 143749576
ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate
CID 143632031
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide
CID 143632262
N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631952
methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate
CID 105468748
ethyl 4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzoate
CID 143632740
N-(4-methoxyphenyl)-5-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55680236
sodium 4-methoxy-2,6-dimethylbenzenesulfinate
CID 131024567
N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632303
N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
CID 143632213
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 143632251

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate (CID 90901468) is methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate is COC(=O)c1nnc(CN(C)S(=O)c2c(C)cc(OC)cc2C)s1.
What is the InChIKey of methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is QGJQJYRWFCGSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-9-6-11(21-4)7-10(2)13(9)24(20)18(3)8-12-16-17-14(23-12)15(19)22-5/h6-7H,8H2,1-5H3.
What are the key properties of methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate?
methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 90901468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).