methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate

C21H17N5O3S — CID 118278653

IUPACmethyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2c(C)nsc2Nc2cnc3ccccc3n2)c1
InChIInChI=1S/C21H17N5O3S/c1-12-18(19(27)23-14-7-5-6-13(10-14)21(28)29-2)20(30-26-12)25-17-11-22-15-8-3-4-9-16(15)24-17/h3-11H,1-2H3,(H,23,27)(H,24,25)
InChIKeyAHTISHNTJNGKBW-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.18
Rot. Bonds5

About methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate

methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate (PubChem CID 118278653) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate
PubChem CID118278653
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Namemethyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2c(C)nsc2Nc2cnc3ccccc3n2)c1
InChIInChI=1S/C21H17N5O3S/c1-12-18(19(27)23-14-7-5-6-13(10-14)21(28)29-2)20(30-26-12)25-17-11-22-15-8-3-4-9-16(15)24-17/h3-11H,1-2H3,(H,23,27)(H,24,25)
InChIKeyAHTISHNTJNGKBW-UHFFFAOYSA-N
XLogP4.18
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-[3-(3-methoxypropylcarbamoyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284875
4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid
CID 118279033
3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284736
N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284889
N-(4-carbamoyl-3-fluorophenyl)-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284895
3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 129059832
3-methyl-N-(6-pyridin-2-yloxy-2-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118278899
N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118278957
N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118285006
3-methyl-N-(2-phenoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 129048666
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284929
tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate
CID 118278927

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate (CID 118278653) is methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2c(C)nsc2Nc2cnc3ccccc3n2)c1.
What is the InChIKey of methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is AHTISHNTJNGKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-12-18(19(27)23-14-7-5-6-13(10-14)21(28)29-2)20(30-26-12)25-17-11-22-15-8-3-4-9-16(15)24-17/h3-11H,1-2H3,(H,23,27)(H,24,25).
What are the key properties of methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate?
methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 419.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 118278653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).