N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide

C13H12N6O3S — CID 143245702

IUPACN-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide
SMILESCC(NC(=O)c1ncnc2c1NCC(=O)N2)c1ncc(C=O)s1
InChIInChI=1S/C13H12N6O3S/c1-6(13-15-2-7(4-20)23-13)18-12(22)10-9-11(17-5-16-10)19-8(21)3-14-9/h2,4-6,14H,3H2,1H3,(H,18,22)(H,16,17,19,21)
InChIKeyIYRYWVWQFPCSKU-UHFFFAOYSA-N
MW332.35 g/mol
LogP0.60
Rot. Bonds4

About N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide

N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide (PubChem CID 143245702) has the molecular formula C13H12N6O3S and a molecular weight of 332.35 g/mol. Its IUPAC name is N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide
PubChem CID143245702
Molecular FormulaC13H12N6O3S
Molecular Weight332.35 g/mol
Exact Mass332.07
IUPAC NameN-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide
SMILESCC(NC(=O)c1ncnc2c1NCC(=O)N2)c1ncc(C=O)s1
InChIInChI=1S/C13H12N6O3S/c1-6(13-15-2-7(4-20)23-13)18-12(22)10-9-11(17-5-16-10)19-8(21)3-14-9/h2,4-6,14H,3H2,1H3,(H,18,22)(H,16,17,19,21)
InChIKeyIYRYWVWQFPCSKU-UHFFFAOYSA-N
XLogP0.60
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

azane;N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-8H-pteridine-4-carboxamide
CID 143245716
N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 58710549
7-oxo-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]ethyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide
CID 143245819
N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1H-pyridine-2-carboxamide
CID 114040411
6-[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrimidine-4-carboxylic acid
CID 139564980
2-(1-ethoxy-2-methylpropyl)-1,3-thiazole-5-carbaldehyde
CID 116727320
(2S)-2-amino-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119898126
N,N-dimethyl-4-(7-oxo-6,8-dihydro-5H-pteridin-4-yl)butanamide;ethane
CID 90987961
N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 154840391
N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-piperidin-4-ylsulfanylacetamide
CID 114627994
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-oxopiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25160792
2-methylsulfanyl-1,3-thiazole-5-carbaldehyde
CID 45084000

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide?
The IUPAC name of N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide (CID 143245702) is N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide.
What is the SMILES notation for N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide?
The canonical SMILES for N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide is CC(NC(=O)c1ncnc2c1NCC(=O)N2)c1ncc(C=O)s1.
What is the InChIKey of N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide?
The InChIKey is IYRYWVWQFPCSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3S/c1-6(13-15-2-7(4-20)23-13)18-12(22)10-9-11(17-5-16-10)19-8(21)3-14-9/h2,4-6,14H,3H2,1H3,(H,18,22)(H,16,17,19,21).
What are the key properties of N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide?
N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide has a molecular weight of 332.35 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-6,8-dihydro-5H-pteridine-4-carboxamide is sourced from PubChem (CID 143245702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).