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

C20H27N5O4S — CID 3636452

IUPAC2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc(C(c2sc3nc(C)nn3c2O)N2CCN(C)CC2)cc(OC)c1OC
InChIInChI=1S/C20H27N5O4S/c1-12-21-20-25(22-12)19(26)18(30-20)16(24-8-6-23(2)7-9-24)13-10-14(27-3)17(29-5)15(11-13)28-4/h10-11,16,26H,6-9H2,1-5H3
InChIKeyOPPMPUKWUNMSQB-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.17
Rot. Bonds6

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

2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 3636452) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID3636452
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc(C(c2sc3nc(C)nn3c2O)N2CCN(C)CC2)cc(OC)c1OC
InChIInChI=1S/C20H27N5O4S/c1-12-21-20-25(22-12)19(26)18(30-20)16(24-8-6-23(2)7-9-24)13-10-14(27-3)17(29-5)15(11-13)28-4/h10-11,16,26H,6-9H2,1-5H3
InChIKeyOPPMPUKWUNMSQB-UHFFFAOYSA-N
XLogP2.17
TPSA84.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol with MolForge

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Related Compounds

2-methyl-5-[(R)-morpholin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105322
2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30881061
5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 6359466
2-methyl-5-[(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 91822833
5-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 5082835
5-[(R)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105082
5-[(R)-(4-ethoxy-3-methoxyphenyl)-piperidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7198986
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4318582
5-[(4-ethoxy-3-methoxyphenyl)-morpholin-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807717
5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 5074198
2-methyl-5-[(S)-morpholin-4-ium-4-yl-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105323

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 3636452) is 2-methyl-5-[(4-methylpiperazin-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 2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1cc(C(c2sc3nc(C)nn3c2O)N2CCN(C)CC2)cc(OC)c1OC.
What is the InChIKey of 2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is OPPMPUKWUNMSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-12-21-20-25(22-12)19(26)18(30-20)16(24-8-6-23(2)7-9-24)13-10-14(27-3)17(29-5)15(11-13)28-4/h10-11,16,26H,6-9H2,1-5H3.
What are the key properties of 2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 433.53 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 3636452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).