1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea

C19H24Cl2N6OS — CID 58430784

IUPAC1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(N2CCC(N3CCCCC3)CC2)s1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H24Cl2N6OS/c20-14-5-4-6-15(21)16(14)22-17(28)23-18-24-25-19(29-18)27-11-7-13(8-12-27)26-9-2-1-3-10-26/h4-6,13H,1-3,7-12H2,(H2,22,23,24,28)
InChIKeyYQOVXCWAZSTDOI-UHFFFAOYSA-N
MW455.42 g/mol
LogP4.94
Rot. Bonds4

About 1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea

1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 58430784) has the molecular formula C19H24Cl2N6OS and a molecular weight of 455.42 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID58430784
Molecular FormulaC19H24Cl2N6OS
Molecular Weight455.42 g/mol
Exact Mass454.11
IUPAC Name1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(N2CCC(N3CCCCC3)CC2)s1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H24Cl2N6OS/c20-14-5-4-6-15(21)16(14)22-17(28)23-18-24-25-19(29-18)27-11-7-13(8-12-27)26-9-2-1-3-10-26/h4-6,13H,1-3,7-12H2,(H2,22,23,24,28)
InChIKeyYQOVXCWAZSTDOI-UHFFFAOYSA-N
XLogP4.94
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (CID 58430784) is 1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(N2CCC(N3CCCCC3)CC2)s1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is YQOVXCWAZSTDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N6OS/c20-14-5-4-6-15(21)16(14)22-17(28)23-18-24-25-19(29-18)27-11-7-13(8-12-27)26-9-2-1-3-10-26/h4-6,13H,1-3,7-12H2,(H2,22,23,24,28).
What are the key properties of 1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 455.42 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 58430784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).