N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide

C20H21FN4O5S2 — CID 17192255

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CCNS(=O)(=O)c3ccc(F)cc3)s2)cc1OC
InChIInChI=1S/C20H21FN4O5S2/c1-29-16-8-3-13(11-17(16)30-2)12-19-24-25-20(31-19)23-18(26)9-10-22-32(27,28)15-6-4-14(21)5-7-15/h3-8,11,22H,9-10,12H2,1-2H3,(H,23,25,26)
InChIKeyOIFWLSAGBLIXIY-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.59
Rot. Bonds10

About N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide (PubChem CID 17192255) has the molecular formula C20H21FN4O5S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
PubChem CID17192255
Molecular FormulaC20H21FN4O5S2
Molecular Weight480.54 g/mol
Exact Mass480.09
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CCNS(=O)(=O)c3ccc(F)cc3)s2)cc1OC
InChIInChI=1S/C20H21FN4O5S2/c1-29-16-8-3-13(11-17(16)30-2)12-19-24-25-20(31-19)23-18(26)9-10-22-32(27,28)15-6-4-14(21)5-7-15/h3-8,11,22H,9-10,12H2,1-2H3,(H,23,25,26)
InChIKeyOIFWLSAGBLIXIY-UHFFFAOYSA-N
XLogP2.59
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide (CID 17192255) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide is COc1ccc(Cc2nnc(NC(=O)CCNS(=O)(=O)c3ccc(F)cc3)s2)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide?
The InChIKey is OIFWLSAGBLIXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O5S2/c1-29-16-8-3-13(11-17(16)30-2)12-19-24-25-20(31-19)23-18(26)9-10-22-32(27,28)15-6-4-14(21)5-7-15/h3-8,11,22H,9-10,12H2,1-2H3,(H,23,25,26).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide has a molecular weight of 480.54 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 17192255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).