2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid

C20H22N6O5S — CID 24831401

IUPAC2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESCOc1ncnc2sc(NC(=O)N3CCN(Cc4cccc(OCC(=O)O)c4)CC3)nc12
InChIInChI=1S/C20H22N6O5S/c1-30-17-16-18(22-12-21-17)32-19(23-16)24-20(29)26-7-5-25(6-8-26)10-13-3-2-4-14(9-13)31-11-15(27)28/h2-4,9,12H,5-8,10-11H2,1H3,(H,27,28)(H,23,24,29)
InChIKeyCDRHAFWXCQOBBE-UHFFFAOYSA-N
MW458.50 g/mol
LogP1.91
Rot. Bonds7

About 2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid

2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 24831401) has the molecular formula C20H22N6O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID24831401
Molecular FormulaC20H22N6O5S
Molecular Weight458.50 g/mol
Exact Mass458.14
IUPAC Name2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESCOc1ncnc2sc(NC(=O)N3CCN(Cc4cccc(OCC(=O)O)c4)CC3)nc12
InChIInChI=1S/C20H22N6O5S/c1-30-17-16-18(22-12-21-17)32-19(23-16)24-20(29)26-7-5-25(6-8-26)10-13-3-2-4-14(9-13)31-11-15(27)28/h2-4,9,12H,5-8,10-11H2,1H3,(H,27,28)(H,23,24,29)
InChIKeyCDRHAFWXCQOBBE-UHFFFAOYSA-N
XLogP1.91
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 24830612
[2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate
CID 87288013
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
CID 87456576
[2,4-dichloro-6-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
CID 87287991
[4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
CID 87456999
4-(3-chlorophenyl)-4-hydroxy-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-oxopiperidine-1-carboxamide
CID 157321106
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
methyl 3-[[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate
CID 17087369
4-hydroxy-N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-methylpiperidine-1-carboxamide
CID 142524362
5-chloro-1-(cyclopropylmethyl)-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 59011959
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid
CID 72722634

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid (CID 24831401) is 2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid is COc1ncnc2sc(NC(=O)N3CCN(Cc4cccc(OCC(=O)O)c4)CC3)nc12.
What is the InChIKey of 2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is CDRHAFWXCQOBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O5S/c1-30-17-16-18(22-12-21-17)32-19(23-16)24-20(29)26-7-5-25(6-8-26)10-13-3-2-4-14(9-13)31-11-15(27)28/h2-4,9,12H,5-8,10-11H2,1H3,(H,27,28)(H,23,24,29).
What are the key properties of 2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 458.50 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 24831401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).