ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate

C21H31N7O4S — CID 50927784

IUPACethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2cnc3nc(N4CCN(CC)CC4)sc3c2=O)CC1
InChIInChI=1S/C21H31N7O4S/c1-3-25-9-11-26(12-10-25)20-24-18-17(33-20)19(30)28(14-22-18)13-16(29)23-15-5-7-27(8-6-15)21(31)32-4-2/h14-15H,3-13H2,1-2H3,(H,23,29)
InChIKeyISGOIMSZVZLBDJ-UHFFFAOYSA-N
MW477.59 g/mol
LogP0.73
Rot. Bonds6

About ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 50927784) has the molecular formula C21H31N7O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate
PubChem CID50927784
Molecular FormulaC21H31N7O4S
Molecular Weight477.59 g/mol
Exact Mass477.22
IUPAC Nameethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2cnc3nc(N4CCN(CC)CC4)sc3c2=O)CC1
InChIInChI=1S/C21H31N7O4S/c1-3-25-9-11-26(12-10-25)20-24-18-17(33-20)19(30)28(14-22-18)13-16(29)23-15-5-7-27(8-6-15)21(31)32-4-2/h14-15H,3-13H2,1-2H3,(H,23,29)
InChIKeyISGOIMSZVZLBDJ-UHFFFAOYSA-N
XLogP0.73
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-cyclohexyl-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785191
N-(4-acetamidophenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926933
N-cyclopropyl-1-[6-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 51364176
N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20933913
N-(3-chloro-4-methylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20933944
N-(2-bromo-4-methylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926936
N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926914
(3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 92883952
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926892
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20933920
N-cyclopropyl-1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 51363419
ethyl 4-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 31844800

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate (CID 50927784) is ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)Cn2cnc3nc(N4CCN(CC)CC4)sc3c2=O)CC1.
What is the InChIKey of ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is ISGOIMSZVZLBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O4S/c1-3-25-9-11-26(12-10-25)20-24-18-17(33-20)19(30)28(14-22-18)13-16(29)23-15-5-7-27(8-6-15)21(31)32-4-2/h14-15H,3-13H2,1-2H3,(H,23,29).
What are the key properties of ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 50927784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).