[4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate

C19H22N6O4S — CID 87456999

IUPAC[4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
SMILESCOc1ncnc2sc(NC(=O)ON3CCN(Cc4cccc(C)c4O)CC3)nc12
InChIInChI=1S/C19H22N6O4S/c1-12-4-3-5-13(15(12)26)10-24-6-8-25(9-7-24)29-19(27)23-18-22-14-16(28-2)20-11-21-17(14)30-18/h3-5,11,26H,6-10H2,1-2H3,(H,22,23,27)
InChIKeyGHORJIBPINRWLM-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.39
Rot. Bonds5

About [4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate

[4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate (PubChem CID 87456999) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is [4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate.

Molecular Properties

Compound Name[4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
PubChem CID87456999
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Name[4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
SMILESCOc1ncnc2sc(NC(=O)ON3CCN(Cc4cccc(C)c4O)CC3)nc12
InChIInChI=1S/C19H22N6O4S/c1-12-4-3-5-13(15(12)26)10-24-6-8-25(9-7-24)29-19(27)23-18-22-14-16(28-2)20-11-21-17(14)30-18/h3-5,11,26H,6-10H2,1-2H3,(H,22,23,27)
InChIKeyGHORJIBPINRWLM-UHFFFAOYSA-N
XLogP2.39
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
The IUPAC name of [4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate (CID 87456999) is [4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate.
What is the SMILES notation for [4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
The canonical SMILES for [4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate is COc1ncnc2sc(NC(=O)ON3CCN(Cc4cccc(C)c4O)CC3)nc12.
What is the InChIKey of [4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
The InChIKey is GHORJIBPINRWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S/c1-12-4-3-5-13(15(12)26)10-24-6-8-25(9-7-24)29-19(27)23-18-22-14-16(28-2)20-11-21-17(14)30-18/h3-5,11,26H,6-10H2,1-2H3,(H,22,23,27).
What are the key properties of [4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
[4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate has a molecular weight of 430.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate is sourced from PubChem (CID 87456999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).