1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea

C18H17FN6OS — CID 133443158

IUPAC1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(c2nnc(-c3ccccn3)s2)C1
InChIInChI=1S/C18H17FN6OS/c19-12-4-6-13(7-5-12)21-17(26)22-14-8-10-25(11-14)18-24-23-16(27-18)15-3-1-2-9-20-15/h1-7,9,14H,8,10-11H2,(H2,21,22,26)
InChIKeyZOOOSBNDMQNYPQ-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.14
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea

1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea (PubChem CID 133443158) has the molecular formula C18H17FN6OS and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea
PubChem CID133443158
Molecular FormulaC18H17FN6OS
Molecular Weight384.44 g/mol
Exact Mass384.12
IUPAC Name1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(c2nnc(-c3ccccn3)s2)C1
InChIInChI=1S/C18H17FN6OS/c19-12-4-6-13(7-5-12)21-17(26)22-14-8-10-25(11-14)18-24-23-16(27-18)15-3-1-2-9-20-15/h1-7,9,14H,8,10-11H2,(H2,21,22,26)
InChIKeyZOOOSBNDMQNYPQ-UHFFFAOYSA-N
XLogP3.14
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea (CID 133443158) is 1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea is O=C(Nc1ccc(F)cc1)NC1CCN(c2nnc(-c3ccccn3)s2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea?
The InChIKey is ZOOOSBNDMQNYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6OS/c19-12-4-6-13(7-5-12)21-17(26)22-14-8-10-25(11-14)18-24-23-16(27-18)15-3-1-2-9-20-15/h1-7,9,14H,8,10-11H2,(H2,21,22,26).
What are the key properties of 1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea?
1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea has a molecular weight of 384.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 133443158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).