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

C25H29N5OS — CID 30880520

IUPAC2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(c4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C25H29N5OS/c1-17(2)19-9-11-20(12-10-19)22(23-24(31)30-25(32-23)26-18(3)27-30)29-15-13-28(14-16-29)21-7-5-4-6-8-21/h4-12,17,22,31H,13-16H2,1-3H3/t22-/m0/s1
InChIKeyAVSWXBCZFMFQQP-QFIPXVFZSA-N
MW447.61 g/mol
LogP4.84
Rot. Bonds5

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

2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30880520) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID30880520
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(c4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C25H29N5OS/c1-17(2)19-9-11-20(12-10-19)22(23-24(31)30-25(32-23)26-18(3)27-30)29-15-13-28(14-16-29)21-7-5-4-6-8-21/h4-12,17,22,31H,13-16H2,1-3H3/t22-/m0/s1
InChIKeyAVSWXBCZFMFQQP-QFIPXVFZSA-N
XLogP4.84
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol with MolForge

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Related Compounds

2-methyl-5-[(S)-(4-methylphenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7080988
5-[(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807745
5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4065895
2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880841
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
5-[(S)-(2-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483383
5-[(R)-(3-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30881024
2-methyl-5-[(R)-morpholin-4-yl(phenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7099251
5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880626
5-[(S)-(4-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880788
5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 91632958
ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 30880522

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30880520) is 2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(c4ccccc4)CC3)c(O)n2n1.
What is the InChIKey of 2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is AVSWXBCZFMFQQP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-17(2)19-9-11-20(12-10-19)22(23-24(31)30-25(32-23)26-18(3)27-30)29-15-13-28(14-16-29)21-7-5-4-6-8-21/h4-12,17,22,31H,13-16H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 447.61 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30880520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).