1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea

C18H29FN6OS — CID 58430516

IUPAC1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(N2CCC(N3CCC(F)CC3)CC2)s1)NC1CCCC1
InChIInChI=1S/C18H29FN6OS/c19-13-5-9-24(10-6-13)15-7-11-25(12-8-15)18-23-22-17(27-18)21-16(26)20-14-3-1-2-4-14/h13-15H,1-12H2,(H2,20,21,22,26)
InChIKeyKHBYSZIVBYKXOQ-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.00
Rot. Bonds4

About 1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea

1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 58430516) has the molecular formula C18H29FN6OS and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID58430516
Molecular FormulaC18H29FN6OS
Molecular Weight396.54 g/mol
Exact Mass396.21
IUPAC Name1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(N2CCC(N3CCC(F)CC3)CC2)s1)NC1CCCC1
InChIInChI=1S/C18H29FN6OS/c19-13-5-9-24(10-6-13)15-7-11-25(12-8-15)18-23-22-17(27-18)21-16(26)20-14-3-1-2-4-14/h13-15H,1-12H2,(H2,20,21,22,26)
InChIKeyKHBYSZIVBYKXOQ-UHFFFAOYSA-N
XLogP3.00
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea (CID 58430516) is 1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(N2CCC(N3CCC(F)CC3)CC2)s1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is KHBYSZIVBYKXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN6OS/c19-13-5-9-24(10-6-13)15-7-11-25(12-8-15)18-23-22-17(27-18)21-16(26)20-14-3-1-2-4-14/h13-15H,1-12H2,(H2,20,21,22,26).
What are the key properties of 1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 396.54 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[5-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 58430516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).