5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C24H26FN5O4S — CID 2144941

IUPAC5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc([C@H](c2sc3ncnn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H26FN5O4S/c1-32-18-12-15(13-19(33-2)21(18)34-3)20(22-23(31)30-24(35-22)26-14-27-30)29-10-8-28(9-11-29)17-6-4-16(25)5-7-17/h4-7,12-14,20,31H,8-11H2,1-3H3/t20-/m1/s1
InChIKeyRTRQSKXQCQLBDV-HXUWFJFHSA-N
MW499.57 g/mol
LogP3.57
Rot. Bonds7

About 5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 2144941) has the molecular formula C24H26FN5O4S and a molecular weight of 499.57 g/mol. Its IUPAC name is 5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID2144941
Molecular FormulaC24H26FN5O4S
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC Name5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc([C@H](c2sc3ncnn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H26FN5O4S/c1-32-18-12-15(13-19(33-2)21(18)34-3)20(22-23(31)30-24(35-22)26-14-27-30)29-10-8-28(9-11-29)17-6-4-16(25)5-7-17/h4-7,12-14,20,31H,8-11H2,1-3H3/t20-/m1/s1
InChIKeyRTRQSKXQCQLBDV-HXUWFJFHSA-N
XLogP3.57
TPSA84.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 2144941) is 5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1cc([C@H](c2sc3ncnn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is RTRQSKXQCQLBDV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26FN5O4S/c1-32-18-12-15(13-19(33-2)21(18)34-3)20(22-23(31)30-24(35-22)26-14-27-30)29-10-8-28(9-11-29)17-6-4-16(25)5-7-17/h4-7,12-14,20,31H,8-11H2,1-3H3/t20-/m1/s1.
What are the key properties of 5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 499.57 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 2144941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).