3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide

C21H18N6O2S — CID 129059832

IUPAC3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
SMILESC=CCOc1ccc(NC(=O)c2c(C)nsc2Nc2cnc3ccccc3n2)cn1
InChIInChI=1S/C21H18N6O2S/c1-3-10-29-18-9-8-14(11-23-18)24-20(28)19-13(2)27-30-21(19)26-17-12-22-15-6-4-5-7-16(15)25-17/h3-9,11-12H,1,10H2,2H3,(H,24,28)(H,25,26)
InChIKeyWBRADPPOYBOCLT-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.35
Rot. Bonds7

About 3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide

3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide (PubChem CID 129059832) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
PubChem CID129059832
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
SMILESC=CCOc1ccc(NC(=O)c2c(C)nsc2Nc2cnc3ccccc3n2)cn1
InChIInChI=1S/C21H18N6O2S/c1-3-10-29-18-9-8-14(11-23-18)24-20(28)19-13(2)27-30-21(19)26-17-12-22-15-6-4-5-7-16(15)25-17/h3-9,11-12H,1,10H2,2H3,(H,24,28)(H,25,26)
InChIKeyWBRADPPOYBOCLT-UHFFFAOYSA-N
XLogP4.35
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[6-(2,4-difluorophenoxy)-3-pyridinyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 90317760
4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid
CID 118279033
methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate
CID 118278653
N-(4-carbamoyl-3-fluorophenyl)-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284895
3-methyl-N-(6-pyridin-2-yloxy-2-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118278899
propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 144895112
N-[3-(3-methoxypropylcarbamoyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284875
3-methyl-N-(2-phenoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 129048666
N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
CID 118285134
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284929
3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
CID 144895064
3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid
CID 118278718

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide (CID 129059832) is 3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide is C=CCOc1ccc(NC(=O)c2c(C)nsc2Nc2cnc3ccccc3n2)cn1.
What is the InChIKey of 3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is WBRADPPOYBOCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-3-10-29-18-9-8-14(11-23-18)24-20(28)19-13(2)27-30-21(19)26-17-12-22-15-6-4-5-7-16(15)25-17/h3-9,11-12H,1,10H2,2H3,(H,24,28)(H,25,26).
What are the key properties of 3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 129059832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).