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

C19H17FN6O4S2 — CID 18562006

IUPAC1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)s2)no1
InChIInChI=1S/C19H17FN6O4S2/c1-10-6-14(25-30-10)21-15(27)9-31-19-24-23-18(32-19)22-17(29)11-7-16(28)26(8-11)13-4-2-12(20)3-5-13/h2-6,11H,7-9H2,1H3,(H,21,25,27)(H,22,23,29)
InChIKeyVCQNAINOMMGFBD-UHFFFAOYSA-N
MW476.52 g/mol
LogP2.70
Rot. Bonds7

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

1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 18562006) has the molecular formula C19H17FN6O4S2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID18562006
Molecular FormulaC19H17FN6O4S2
Molecular Weight476.52 g/mol
Exact Mass476.07
IUPAC Name1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)s2)no1
InChIInChI=1S/C19H17FN6O4S2/c1-10-6-14(25-30-10)21-15(27)9-31-19-24-23-18(32-19)22-17(29)11-7-16(28)26(8-11)13-4-2-12(20)3-5-13/h2-6,11H,7-9H2,1H3,(H,21,25,27)(H,22,23,29)
InChIKeyVCQNAINOMMGFBD-UHFFFAOYSA-N
XLogP2.70
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.70
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 1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 18562006) is 1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is Cc1cc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)s2)no1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VCQNAINOMMGFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O4S2/c1-10-6-14(25-30-10)21-15(27)9-31-19-24-23-18(32-19)22-17(29)11-7-16(28)26(8-11)13-4-2-12(20)3-5-13/h2-6,11H,7-9H2,1H3,(H,21,25,27)(H,22,23,29).
What are the key properties of 1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 476.52 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 18562006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).