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

C19H24F2N6OS — CID 58430706

IUPAC1-cyclopentyl-3-[5-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(N2CCN(Cc3ccc(F)c(F)c3)CC2)s1)NC1CCCC1
InChIInChI=1S/C19H24F2N6OS/c20-15-6-5-13(11-16(15)21)12-26-7-9-27(10-8-26)19-25-24-18(29-19)23-17(28)22-14-3-1-2-4-14/h5-6,11,14H,1-4,7-10,12H2,(H2,22,23,24,28)
InChIKeyRXCKQTAMXYMKJG-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.20
Rot. Bonds5

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

1-cyclopentyl-3-[5-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 58430706) has the molecular formula C19H24F2N6OS and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[5-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID58430706
Molecular FormulaC19H24F2N6OS
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name1-cyclopentyl-3-[5-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(N2CCN(Cc3ccc(F)c(F)c3)CC2)s1)NC1CCCC1
InChIInChI=1S/C19H24F2N6OS/c20-15-6-5-13(11-16(15)21)12-26-7-9-27(10-8-26)19-25-24-18(29-19)23-17(28)22-14-3-1-2-4-14/h5-6,11,14H,1-4,7-10,12H2,(H2,22,23,24,28)
InChIKeyRXCKQTAMXYMKJG-UHFFFAOYSA-N
XLogP3.20
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.20
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-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-cyclopentyl-3-[5-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea (CID 58430706) is 1-cyclopentyl-3-[5-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[5-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-cyclopentyl-3-[5-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(N2CCN(Cc3ccc(F)c(F)c3)CC2)s1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[5-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is RXCKQTAMXYMKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N6OS/c20-15-6-5-13(11-16(15)21)12-26-7-9-27(10-8-26)19-25-24-18(29-19)23-17(28)22-14-3-1-2-4-14/h5-6,11,14H,1-4,7-10,12H2,(H2,22,23,24,28).
What are the key properties of 1-cyclopentyl-3-[5-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
1-cyclopentyl-3-[5-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 422.51 g/mol, XLogP of 3.20, 5 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-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 58430706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).