4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole

C39H42N8O3S2 — CID 68879455

IUPAC4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3CCNCC3COc3cccnc3)n2)cc1.c1ccc(-c2csc(N3CCNCC3COc3cccnc3)n2)cc1
InChIInChI=1S/C20H22N4O2S.C19H20N4OS/c1-25-17-6-4-15(5-7-17)19-14-27-20(23-19)24-10-9-22-11-16(24)13-26-18-3-2-8-21-12-18;1-2-5-15(6-3-1)18-14-25-19(22-18)23-10-9-21-11-16(23)13-24-17-7-4-8-20-12-17/h2-8,12,14,16,22H,9-11,13H2,1H3;1-8,12,14,16,21H,9-11,13H2
InChIKeyCVQWYMRSHHWLMH-UHFFFAOYSA-N
MW734.95 g/mol
LogP6.13
Rot. Bonds11

About 4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole

4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole (PubChem CID 68879455) has the molecular formula C39H42N8O3S2 and a molecular weight of 734.95 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole
PubChem CID68879455
Molecular FormulaC39H42N8O3S2
Molecular Weight734.95 g/mol
Exact Mass734.28
IUPAC Name4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3CCNCC3COc3cccnc3)n2)cc1.c1ccc(-c2csc(N3CCNCC3COc3cccnc3)n2)cc1
InChIInChI=1S/C20H22N4O2S.C19H20N4OS/c1-25-17-6-4-15(5-7-17)19-14-27-20(23-19)24-10-9-22-11-16(24)13-26-18-3-2-8-21-12-18;1-2-5-15(6-3-1)18-14-25-19(22-18)23-10-9-21-11-16(23)13-24-17-7-4-8-20-12-17/h2-8,12,14,16,22H,9-11,13H2,1H3;1-8,12,14,16,21H,9-11,13H2
InChIKeyCVQWYMRSHHWLMH-UHFFFAOYSA-N
XLogP6.13
TPSA109.79 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.95
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole (CID 68879455) is 4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole is COc1ccc(-c2csc(N3CCNCC3COc3cccnc3)n2)cc1.c1ccc(-c2csc(N3CCNCC3COc3cccnc3)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole?
The InChIKey is CVQWYMRSHHWLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S.C19H20N4OS/c1-25-17-6-4-15(5-7-17)19-14-27-20(23-19)24-10-9-22-11-16(24)13-26-18-3-2-8-21-12-18;1-2-5-15(6-3-1)18-14-25-19(22-18)23-10-9-21-11-16(23)13-24-17-7-4-8-20-12-17/h2-8,12,14,16,22H,9-11,13H2,1H3;1-8,12,14,16,21H,9-11,13H2.
What are the key properties of 4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole?
4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole has a molecular weight of 734.95 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole;4-phenyl-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 68879455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).