5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C24H27N5O4S — CID 2144931

IUPAC5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc([C@@H](c2sc3ncnn3c2O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H27N5O4S/c1-31-18-13-16(14-19(32-2)21(18)33-3)20(22-23(30)29-24(34-22)25-15-26-29)28-11-9-27(10-12-28)17-7-5-4-6-8-17/h4-8,13-15,20,30H,9-12H2,1-3H3/t20-/m0/s1
InChIKeyREVCFCPATDGFSH-FQEVSTJZSA-N
MW481.58 g/mol
LogP3.43
Rot. Bonds7

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

5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 2144931) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID2144931
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc([C@@H](c2sc3ncnn3c2O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H27N5O4S/c1-31-18-13-16(14-19(32-2)21(18)33-3)20(22-23(30)29-24(34-22)25-15-26-29)28-11-9-27(10-12-28)17-7-5-4-6-8-17/h4-8,13-15,20,30H,9-12H2,1-3H3/t20-/m0/s1
InChIKeyREVCFCPATDGFSH-FQEVSTJZSA-N
XLogP3.43
TPSA84.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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
5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 6359466
furan-2-yl-[4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 16807486
methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
CID 2144909
5-[(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4190805
5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4620190
5-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807458
5-[(R)-(4-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2049670
5-[(4-ethoxy-3-methoxyphenyl)-morpholin-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381631
5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148972
5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4092559
5-[[4-(2-fluorophenyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4070091

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 2144931) is 5-[(S)-(4-phenylpiperazin-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-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-(4-phenylpiperazin-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(c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is REVCFCPATDGFSH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-31-18-13-16(14-19(32-2)21(18)33-3)20(22-23(30)29-24(34-22)25-15-26-29)28-11-9-27(10-12-28)17-7-5-4-6-8-17/h4-8,13-15,20,30H,9-12H2,1-3H3/t20-/m0/s1.
What are the key properties of 5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 481.58 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 2144931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).