1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide

C19H22F2N4O3S — CID 91955959

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)C2CCC(=O)N2Cc2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C19H22F2N4O3S/c1-11(2)9-15-23-24-19(29-15)22-17(27)14-7-8-16(26)25(14)10-12-3-5-13(6-4-12)28-18(20)21/h3-6,11,14,18H,7-10H2,1-2H3,(H,22,24,27)
InChIKeyZECZVPATICIYIV-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.47
Rot. Bonds8

About 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide

1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 91955959) has the molecular formula C19H22F2N4O3S and a molecular weight of 424.47 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID91955959
Molecular FormulaC19H22F2N4O3S
Molecular Weight424.47 g/mol
Exact Mass424.14
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)C2CCC(=O)N2Cc2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C19H22F2N4O3S/c1-11(2)9-15-23-24-19(29-15)22-17(27)14-7-8-16(26)25(14)10-12-3-5-13(6-4-12)28-18(20)21/h3-6,11,14,18H,7-10H2,1-2H3,(H,22,24,27)
InChIKeyZECZVPATICIYIV-UHFFFAOYSA-N
XLogP3.47
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 91955959) is 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide is CC(C)Cc1nnc(NC(=O)C2CCC(=O)N2Cc2ccc(OC(F)F)cc2)s1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is ZECZVPATICIYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O3S/c1-11(2)9-15-23-24-19(29-15)22-17(27)14-7-8-16(26)25(14)10-12-3-5-13(6-4-12)28-18(20)21/h3-6,11,14,18H,7-10H2,1-2H3,(H,22,24,27).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide?
1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 424.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 91955959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).