1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea

C15H25FN6OS — CID 89082928

IUPAC1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea
SMILESO=C(Nc1nnc(N(CCF)CCC2CNC2)s1)NC1CCCC1
InChIInChI=1S/C15H25FN6OS/c16-6-8-22(7-5-11-9-17-10-11)15-21-20-14(24-15)19-13(23)18-12-3-1-2-4-12/h11-12,17H,1-10H2,(H2,18,19,20,23)
InChIKeyHJPZEAZLWDCXDL-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.99
Rot. Bonds8

About 1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea

1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea (PubChem CID 89082928) has the molecular formula C15H25FN6OS and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea
PubChem CID89082928
Molecular FormulaC15H25FN6OS
Molecular Weight356.47 g/mol
Exact Mass356.18
IUPAC Name1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea
SMILESO=C(Nc1nnc(N(CCF)CCC2CNC2)s1)NC1CCCC1
InChIInChI=1S/C15H25FN6OS/c16-6-8-22(7-5-11-9-17-10-11)15-21-20-14(24-15)19-13(23)18-12-3-1-2-4-12/h11-12,17H,1-10H2,(H2,18,19,20,23)
InChIKeyHJPZEAZLWDCXDL-UHFFFAOYSA-N
XLogP1.99
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea?
The IUPAC name of 1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea (CID 89082928) is 1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea.
What is the SMILES notation for 1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea?
The canonical SMILES for 1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea is O=C(Nc1nnc(N(CCF)CCC2CNC2)s1)NC1CCCC1.
What is the InChIKey of 1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea?
The InChIKey is HJPZEAZLWDCXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN6OS/c16-6-8-22(7-5-11-9-17-10-11)15-21-20-14(24-15)19-13(23)18-12-3-1-2-4-12/h11-12,17H,1-10H2,(H2,18,19,20,23).
What are the key properties of 1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea?
1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea has a molecular weight of 356.47 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(azetidin-3-yl)ethyl-(2-fluoroethyl)amino]-1,3,4-thiadiazol-2-yl]-3-cyclopentylurea is sourced from PubChem (CID 89082928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).