N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide

C20H21N5O4S — CID 50785016

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESO=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N5O4S/c26-16(21-9-13-4-5-14-15(8-13)29-12-28-14)10-25-11-22-18-17(19(25)27)30-20(23-18)24-6-2-1-3-7-24/h4-5,8,11H,1-3,6-7,9-10,12H2,(H,21,26)
InChIKeySQZRXNUBEZKCRP-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.89
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide (PubChem CID 50785016) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
PubChem CID50785016
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESO=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N5O4S/c26-16(21-9-13-4-5-14-15(8-13)29-12-28-14)10-25-11-22-18-17(19(25)27)30-20(23-18)24-6-2-1-3-7-24/h4-5,8,11H,1-3,6-7,9-10,12H2,(H,21,26)
InChIKeySQZRXNUBEZKCRP-UHFFFAOYSA-N
XLogP1.89
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50784881
N-[(4-chlorophenyl)methyl]-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785162
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784906
N-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785186
N-[(4-fluorophenyl)methyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182097
N-[(2-chlorophenyl)methyl]-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785159
N-cyclohexyl-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785191
N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 53129061
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 20889588
N-butan-2-yl-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 51369155
N-(2-chlorophenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785149
(3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92883858

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide (CID 50785016) is N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide is O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The InChIKey is SQZRXNUBEZKCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c26-16(21-9-13-4-5-14-15(8-13)29-12-28-14)10-25-11-22-18-17(19(25)27)30-20(23-18)24-6-2-1-3-7-24/h4-5,8,11H,1-3,6-7,9-10,12H2,(H,21,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide has a molecular weight of 427.49 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 50785016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).