2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

C21H21FN4O3S2 — CID 70089654

IUPAC2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCC(C)COC(=O)c1cccc(CSc2nnc(NC(=O)Nc3cccc(F)c3)s2)c1
InChIInChI=1S/C21H21FN4O3S2/c1-13(2)11-29-18(27)15-6-3-5-14(9-15)12-30-21-26-25-20(31-21)24-19(28)23-17-8-4-7-16(22)10-17/h3-10,13H,11-12H2,1-2H3,(H2,23,24,25,28)
InChIKeyUKYKKGPDDULQSP-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.43
Rot. Bonds8

About 2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 70089654) has the molecular formula C21H21FN4O3S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID70089654
Molecular FormulaC21H21FN4O3S2
Molecular Weight460.56 g/mol
Exact Mass460.10
IUPAC Name2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCC(C)COC(=O)c1cccc(CSc2nnc(NC(=O)Nc3cccc(F)c3)s2)c1
InChIInChI=1S/C21H21FN4O3S2/c1-13(2)11-29-18(27)15-6-3-5-14(9-15)12-30-21-26-25-20(31-21)24-19(28)23-17-8-4-7-16(22)10-17/h3-10,13H,11-12H2,1-2H3,(H2,23,24,25,28)
InChIKeyUKYKKGPDDULQSP-UHFFFAOYSA-N
XLogP5.43
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of 2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 70089654) is 2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is CC(C)COC(=O)c1cccc(CSc2nnc(NC(=O)Nc3cccc(F)c3)s2)c1.
What is the InChIKey of 2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is UKYKKGPDDULQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S2/c1-13(2)11-29-18(27)15-6-3-5-14(9-15)12-30-21-26-25-20(31-21)24-19(28)23-17-8-4-7-16(22)10-17/h3-10,13H,11-12H2,1-2H3,(H2,23,24,25,28).
What are the key properties of 2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 460.56 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[[5-[(3-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 70089654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).