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

C19H21N5O4S — CID 50784881

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCN(CC)c1nc2ncn(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)c2s1
InChIInChI=1S/C19H21N5O4S/c1-3-23(4-2)19-22-17-16(29-19)18(26)24(10-21-17)9-15(25)20-8-12-5-6-13-14(7-12)28-11-27-13/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,20,25)
InChIKeyKEGHQEQQNBVZGP-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.74
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 50784881) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID50784881
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCN(CC)c1nc2ncn(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)c2s1
InChIInChI=1S/C19H21N5O4S/c1-3-23(4-2)19-22-17-16(29-19)18(26)24(10-21-17)9-15(25)20-8-12-5-6-13-14(7-12)28-11-27-13/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,20,25)
InChIKeyKEGHQEQQNBVZGP-UHFFFAOYSA-N
XLogP1.74
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798538
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111154
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111882
2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(2,4-difluorophenyl)methyl]acetamide
CID 50926879
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]propanamide
CID 87050426
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 27377556
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 16956872
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-(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-[(4-fluorophenyl)methyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182097

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 50784881) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is CCN(CC)c1nc2ncn(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)c2s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is KEGHQEQQNBVZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-3-23(4-2)19-22-17-16(29-19)18(26)24(10-21-17)9-15(25)20-8-12-5-6-13-14(7-12)28-11-27-13/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,20,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 415.48 g/mol, XLogP of 1.74, 7 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-[2-(diethylamino)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 50784881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).