[3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate

C19H22N8O4S — CID 122444322

IUPAC[3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate
SMILESCOc1ccccc1NC(=O)ON1CCN(c2nc(N)nc3scnc23)C(CC(N)=O)C1
InChIInChI=1S/C19H22N8O4S/c1-30-13-5-3-2-4-12(13)23-19(29)31-26-6-7-27(11(9-26)8-14(20)28)16-15-17(32-10-22-15)25-18(21)24-16/h2-5,10-11H,6-9H2,1H3,(H2,20,28)(H,23,29)(H2,21,24,25)
InChIKeyCEHPVAREVVXGMY-UHFFFAOYSA-N
MW458.50 g/mol
LogP1.21
Rot. Bonds6

About [3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate

[3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate (PubChem CID 122444322) has the molecular formula C19H22N8O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate
PubChem CID122444322
Molecular FormulaC19H22N8O4S
Molecular Weight458.50 g/mol
Exact Mass458.15
IUPAC Name[3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate
SMILESCOc1ccccc1NC(=O)ON1CCN(c2nc(N)nc3scnc23)C(CC(N)=O)C1
InChIInChI=1S/C19H22N8O4S/c1-30-13-5-3-2-4-12(13)23-19(29)31-26-6-7-27(11(9-26)8-14(20)28)16-15-17(32-10-22-15)25-18(21)24-16/h2-5,10-11H,6-9H2,1H3,(H2,20,28)(H,23,29)(H2,21,24,25)
InChIKeyCEHPVAREVVXGMY-UHFFFAOYSA-N
XLogP1.21
TPSA161.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 71572647
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate
CID 122444063
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate
CID 122444276
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(6-methoxy-3-pyridinyl)carbamate
CID 122444068
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
CID 122443971
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 122443880
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide
CID 122444040
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 122444077
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide
CID 122443885
propan-2-yl N-(2-methoxyphenyl)carbamate
CID 5047637
1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 39466788
2-morpholin-4-ylethyl N-(2-methoxyphenyl)carbamate
CID 3087022

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate?
The IUPAC name of [3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate (CID 122444322) is [3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate?
The canonical SMILES for [3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate is COc1ccccc1NC(=O)ON1CCN(c2nc(N)nc3scnc23)C(CC(N)=O)C1.
What is the InChIKey of [3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate?
The InChIKey is CEHPVAREVVXGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O4S/c1-30-13-5-3-2-4-12(13)23-19(29)31-26-6-7-27(11(9-26)8-14(20)28)16-15-17(32-10-22-15)25-18(21)24-16/h2-5,10-11H,6-9H2,1H3,(H2,20,28)(H,23,29)(H2,21,24,25).
What are the key properties of [3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate?
[3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate has a molecular weight of 458.50 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate is sourced from PubChem (CID 122444322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).