5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine

C21H24N4O4S2 — CID 46177208

IUPAC5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(Cc2nnc(Nc3ccccc3)s2)c(S(=O)(=O)N2CCCC2)cc1OC
InChIInChI=1S/C21H24N4O4S2/c1-28-17-12-15(13-20-23-24-21(30-20)22-16-8-4-3-5-9-16)19(14-18(17)29-2)31(26,27)25-10-6-7-11-25/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3,(H,22,24)
InChIKeyTZGRJDHCXAWFQV-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.67
Rot. Bonds8

About 5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine

5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 46177208) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID46177208
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(Cc2nnc(Nc3ccccc3)s2)c(S(=O)(=O)N2CCCC2)cc1OC
InChIInChI=1S/C21H24N4O4S2/c1-28-17-12-15(13-20-23-24-21(30-20)22-16-8-4-3-5-9-16)19(14-18(17)29-2)31(26,27)25-10-6-7-11-25/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3,(H,22,24)
InChIKeyTZGRJDHCXAWFQV-UHFFFAOYSA-N
XLogP3.67
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine (CID 46177208) is 5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine is COc1cc(Cc2nnc(Nc3ccccc3)s2)c(S(=O)(=O)N2CCCC2)cc1OC.
What is the InChIKey of 5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is TZGRJDHCXAWFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-28-17-12-15(13-20-23-24-21(30-20)22-16-8-4-3-5-9-16)19(14-18(17)29-2)31(26,27)25-10-6-7-11-25/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3,(H,22,24).
What are the key properties of 5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 460.58 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46177208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).