2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole

C24H27ClFN3O2S — CID 178173782

IUPAC2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole
SMILESCCCCc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)cc2OC)s1
InChIInChI=1S/C24H27ClFN3O2S/c1-3-4-5-23-27-28-24(32-23)19-8-7-17(15-21(19)30-2)29-12-10-18(11-13-29)31-22-14-16(26)6-9-20(22)25/h6-9,14-15,18H,3-5,10-13H2,1-2H3
InChIKeyMOEORJYSLSELTP-UHFFFAOYSA-N
MW476.02 g/mol
LogP6.40
Rot. Bonds8

About 2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole

2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole (PubChem CID 178173782) has the molecular formula C24H27ClFN3O2S and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole
PubChem CID178173782
Molecular FormulaC24H27ClFN3O2S
Molecular Weight476.02 g/mol
Exact Mass475.15
IUPAC Name2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole
SMILESCCCCc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)cc2OC)s1
InChIInChI=1S/C24H27ClFN3O2S/c1-3-4-5-23-27-28-24(32-23)19-8-7-17(15-21(19)30-2)29-12-10-18(11-13-29)31-22-14-16(26)6-9-20(22)25/h6-9,14-15,18H,3-5,10-13H2,1-2H3
InChIKeyMOEORJYSLSELTP-UHFFFAOYSA-N
XLogP6.40
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole (CID 178173782) is 2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole is CCCCc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)cc2OC)s1.
What is the InChIKey of 2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole?
The InChIKey is MOEORJYSLSELTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O2S/c1-3-4-5-23-27-28-24(32-23)19-8-7-17(15-21(19)30-2)29-12-10-18(11-13-29)31-22-14-16(26)6-9-20(22)25/h6-9,14-15,18H,3-5,10-13H2,1-2H3.
What are the key properties of 2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole?
2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole has a molecular weight of 476.02 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[4-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-2-methoxyphenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 178173782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).