N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H20N6O4S2 — CID 15944899

IUPACN-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)cc1
InChIInChI=1S/C20H20N6O4S2/c1-11-3-5-14(6-4-11)26-9-13(8-17(26)28)18(29)22-19-23-24-20(32-19)31-10-16(27)21-15-7-12(2)30-25-15/h3-7,13H,8-10H2,1-2H3,(H,21,25,27)(H,22,23,29)
InChIKeyIFKILYWTXHDJSC-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.87
Rot. Bonds7

About N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 15944899) has the molecular formula C20H20N6O4S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID15944899
Molecular FormulaC20H20N6O4S2
Molecular Weight472.55 g/mol
Exact Mass472.10
IUPAC NameN-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)cc1
InChIInChI=1S/C20H20N6O4S2/c1-11-3-5-14(6-4-11)26-9-13(8-17(26)28)18(29)22-19-23-24-20(32-19)31-10-16(27)21-15-7-12(2)30-25-15/h3-7,13H,8-10H2,1-2H3,(H,21,25,27)(H,22,23,29)
InChIKeyIFKILYWTXHDJSC-UHFFFAOYSA-N
XLogP2.87
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 15944899) is N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)cc1.
What is the InChIKey of N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IFKILYWTXHDJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S2/c1-11-3-5-14(6-4-11)26-9-13(8-17(26)28)18(29)22-19-23-24-20(32-19)31-10-16(27)21-15-7-12(2)30-25-15/h3-7,13H,8-10H2,1-2H3,(H,21,25,27)(H,22,23,29).
What are the key properties of N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 15944899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).