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

C19H18N6O4S2 — CID 15944851

IUPACN-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)no1
InChIInChI=1S/C19H18N6O4S2/c1-11-7-14(24-29-11)20-15(26)10-30-19-23-22-18(31-19)21-17(28)12-8-16(27)25(9-12)13-5-3-2-4-6-13/h2-7,12H,8-10H2,1H3,(H,20,24,26)(H,21,22,28)
InChIKeyKLCYGABRKZWFQS-UHFFFAOYSA-N
MW458.53 g/mol
LogP2.56
Rot. Bonds7

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

N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 15944851) has the molecular formula C19H18N6O4S2 and a molecular weight of 458.53 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]-5-oxo-1-phenylpyrrolidine-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]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID15944851
Molecular FormulaC19H18N6O4S2
Molecular Weight458.53 g/mol
Exact Mass458.08
IUPAC NameN-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)no1
InChIInChI=1S/C19H18N6O4S2/c1-11-7-14(24-29-11)20-15(26)10-30-19-23-22-18(31-19)21-17(28)12-8-16(27)25(9-12)13-5-3-2-4-6-13/h2-7,12H,8-10H2,1H3,(H,20,24,26)(H,21,22,28)
InChIKeyKLCYGABRKZWFQS-UHFFFAOYSA-N
XLogP2.56
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.56
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'}

Analyze N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide with MolForge

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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]-5-oxo-1-phenylpyrrolidine-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]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 15944851) is N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-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]-5-oxo-1-phenylpyrrolidine-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]-5-oxo-1-phenylpyrrolidine-3-carboxamide is Cc1cc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)no1.
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]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is KLCYGABRKZWFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S2/c1-11-7-14(24-29-11)20-15(26)10-30-19-23-22-18(31-19)21-17(28)12-8-16(27)25(9-12)13-5-3-2-4-6-13/h2-7,12H,8-10H2,1H3,(H,20,24,26)(H,21,22,28).
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]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 458.53 g/mol, XLogP of 2.56, 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]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 15944851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).