2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C19H17N5O3S — CID 57397979

IUPAC2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccccc3)cs2)n(C)c1=O
InChIInChI=1S/C19H17N5O3S/c1-22-14-8-9-24(16(14)17(26)23(2)19(22)27)10-15(25)21-18-20-13(11-28-18)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,20,21,25)
InChIKeyPNYBRRCCONTEOC-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.80
Rot. Bonds4

About 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 57397979) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID57397979
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccccc3)cs2)n(C)c1=O
InChIInChI=1S/C19H17N5O3S/c1-22-14-8-9-24(16(14)17(26)23(2)19(22)27)10-15(25)21-18-20-13(11-28-18)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,20,21,25)
InChIKeyPNYBRRCCONTEOC-UHFFFAOYSA-N
XLogP1.80
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-Pyridinecarboxamide, N-(4-phenyl-2-thiazolyl)-
CID 203433
3-((2,2-Dimethylpropanoyl)amino)-N-1,3-thiazol-2-ylpyridine-2-carboxamide
CID 11120251
indole-based 6-membered lactam, (R)-4b
CID 15604766
N-[3-(dimethylamino)propyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143541
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-thiazol-2-yl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280251
2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829060
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)nicotinamide
CID 804510
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-1,3-thiazole-4-carboxamide
CID 25190512
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-1,3-thiazole-5-carboxamide
CID 25190513
Indole-based 6-membered lactam, 4f
CID 44143552
indole-based 6-membered lactam, (S)-4b
CID 15604765
N-[2-(dimethylamino)ethyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143540

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 57397979) is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccccc3)cs2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is PNYBRRCCONTEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-22-14-8-9-24(16(14)17(26)23(2)19(22)27)10-15(25)21-18-20-13(11-28-18)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,20,21,25).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 395.44 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 57397979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).