1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea

C20H25F3N6O2S — CID 58430763

IUPAC1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)s1)NC1CCCC1
InChIInChI=1S/C20H25F3N6O2S/c21-20(22,23)31-16-7-5-14(6-8-16)13-28-9-11-29(12-10-28)19-27-26-18(32-19)25-17(30)24-15-3-1-2-4-15/h5-8,15H,1-4,9-13H2,(H2,24,25,26,30)
InChIKeyYSTWJJXHHNBJNS-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.82
Rot. Bonds6

About 1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea

1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 58430763) has the molecular formula C20H25F3N6O2S and a molecular weight of 470.52 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID58430763
Molecular FormulaC20H25F3N6O2S
Molecular Weight470.52 g/mol
Exact Mass470.17
IUPAC Name1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)s1)NC1CCCC1
InChIInChI=1S/C20H25F3N6O2S/c21-20(22,23)31-16-7-5-14(6-8-16)13-28-9-11-29(12-10-28)19-27-26-18(32-19)25-17(30)24-15-3-1-2-4-15/h5-8,15H,1-4,9-13H2,(H2,24,25,26,30)
InChIKeyYSTWJJXHHNBJNS-UHFFFAOYSA-N
XLogP3.82
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea (CID 58430763) is 1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)s1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is YSTWJJXHHNBJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2S/c21-20(22,23)31-16-7-5-14(6-8-16)13-28-9-11-29(12-10-28)19-27-26-18(32-19)25-17(30)24-15-3-1-2-4-15/h5-8,15H,1-4,9-13H2,(H2,24,25,26,30).
What are the key properties of 1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 470.52 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[5-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 58430763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).