2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide

C17H21N7O4S — CID 29324156

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)Nc1nc(CN3CCOCC3)cs1)c(=O)n2C
InChIInChI=1S/C17H21N7O4S/c1-21-10-18-14-13(21)15(26)24(17(27)22(14)2)8-12(25)20-16-19-11(9-29-16)7-23-3-5-28-6-4-23/h9-10H,3-8H2,1-2H3,(H,19,20,25)
InChIKeyMJGSQPUABILORE-UHFFFAOYSA-N
MW419.47 g/mol
LogP-0.64
Rot. Bonds5

About 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 29324156) has the molecular formula C17H21N7O4S and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID29324156
Molecular FormulaC17H21N7O4S
Molecular Weight419.47 g/mol
Exact Mass419.14
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)Nc1nc(CN3CCOCC3)cs1)c(=O)n2C
InChIInChI=1S/C17H21N7O4S/c1-21-10-18-14-13(21)15(26)24(17(27)22(14)2)8-12(25)20-16-19-11(9-29-16)7-23-3-5-28-6-4-23/h9-10H,3-8H2,1-2H3,(H,19,20,25)
InChIKeyMJGSQPUABILORE-UHFFFAOYSA-N
XLogP-0.64
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 55848555
4-methyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pentanamide
CID 47106209
1-methyl-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea
CID 47173590
3-(4-ethylphenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]propanamide
CID 46525016
2-amino-2-methyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]propanamide
CID 119830508
2-(4-hydroxyphenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 78837285
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]acetamide
CID 112845844
6-methyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 29324984
2-methyl-N-[2-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 46525050
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 55840190
(2S)-2-amino-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]propanamide;dihydrochloride
CID 119830551

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide (CID 29324156) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide is Cn1cnc2c1c(=O)n(CC(=O)Nc1nc(CN3CCOCC3)cs1)c(=O)n2C.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is MJGSQPUABILORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O4S/c1-21-10-18-14-13(21)15(26)24(17(27)22(14)2)8-12(25)20-16-19-11(9-29-16)7-23-3-5-28-6-4-23/h9-10H,3-8H2,1-2H3,(H,19,20,25).
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 419.47 g/mol, XLogP of -0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 29324156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).