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

C20H24N6O5S — CID 87456576

IUPAC[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
SMILESCOc1cc(CN2CCN(OC(=O)Nc3nc4c(OC)ncnc4s3)CC2)cc(OC)c1
InChIInChI=1S/C20H24N6O5S/c1-28-14-8-13(9-15(10-14)29-2)11-25-4-6-26(7-5-25)31-20(27)24-19-23-16-17(30-3)21-12-22-18(16)32-19/h8-10,12H,4-7,11H2,1-3H3,(H,23,24,27)
InChIKeyNJQXSAHEBCNWOX-UHFFFAOYSA-N
MW460.52 g/mol
LogP2.39
Rot. Bonds7

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

[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate (PubChem CID 87456576) has the molecular formula C20H24N6O5S and a molecular weight of 460.52 g/mol. Its IUPAC name is [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate.

Molecular Properties

Compound Name[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
PubChem CID87456576
Molecular FormulaC20H24N6O5S
Molecular Weight460.52 g/mol
Exact Mass460.15
IUPAC Name[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
SMILESCOc1cc(CN2CCN(OC(=O)Nc3nc4c(OC)ncnc4s3)CC2)cc(OC)c1
InChIInChI=1S/C20H24N6O5S/c1-28-14-8-13(9-15(10-14)29-2)11-25-4-6-26(7-5-25)31-20(27)24-19-23-16-17(30-3)21-12-22-18(16)32-19/h8-10,12H,4-7,11H2,1-3H3,(H,23,24,27)
InChIKeyNJQXSAHEBCNWOX-UHFFFAOYSA-N
XLogP2.39
TPSA111.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
The IUPAC name of [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate (CID 87456576) is [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate.
What is the SMILES notation for [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
The canonical SMILES for [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate is COc1cc(CN2CCN(OC(=O)Nc3nc4c(OC)ncnc4s3)CC2)cc(OC)c1.
What is the InChIKey of [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
The InChIKey is NJQXSAHEBCNWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O5S/c1-28-14-8-13(9-15(10-14)29-2)11-25-4-6-26(7-5-25)31-20(27)24-19-23-16-17(30-3)21-12-22-18(16)32-19/h8-10,12H,4-7,11H2,1-3H3,(H,23,24,27).
What are the key properties of [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate has a molecular weight of 460.52 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate is sourced from PubChem (CID 87456576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).