N-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide

C19H17N7O4S — CID 90527589

IUPACN-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
SMILESO=C(CN1CCc2nc(NC(=O)c3cnccn3)sc2C1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N7O4S/c27-17(22-12-1-3-13(4-2-12)26(29)30)11-25-8-5-14-16(10-25)31-19(23-14)24-18(28)15-9-20-6-7-21-15/h1-4,6-7,9H,5,8,10-11H2,(H,22,27)(H,23,24,28)
InChIKeyFMOJTOIKNYANJR-UHFFFAOYSA-N
MW439.46 g/mol
LogP2.09
Rot. Bonds6

About N-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide

N-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide (PubChem CID 90527589) has the molecular formula C19H17N7O4S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
PubChem CID90527589
Molecular FormulaC19H17N7O4S
Molecular Weight439.46 g/mol
Exact Mass439.11
IUPAC NameN-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
SMILESO=C(CN1CCc2nc(NC(=O)c3cnccn3)sc2C1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N7O4S/c27-17(22-12-1-3-13(4-2-12)26(29)30)11-25-8-5-14-16(10-25)31-19(23-14)24-18(28)15-9-20-6-7-21-15/h1-4,6-7,9H,5,8,10-11H2,(H,22,27)(H,23,24,28)
InChIKeyFMOJTOIKNYANJR-UHFFFAOYSA-N
XLogP2.09
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527631
N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527586
N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527587
N-[5-[2-(4-butylanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527563
ethyl 4-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate
CID 90527590
N-[5-(4-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527708
N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527616
ethyl 2-[[2-[2-(pyrazine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]acetate
CID 90527597
N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide
CID 90528537
methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate
CID 90528542
N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide
CID 90528530
N-[5-[2-(4-methylanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-3-carboxamide
CID 90532137

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide (CID 90527589) is N-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide is O=C(CN1CCc2nc(NC(=O)c3cnccn3)sc2C1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide?
The InChIKey is FMOJTOIKNYANJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O4S/c27-17(22-12-1-3-13(4-2-12)26(29)30)11-25-8-5-14-16(10-25)31-19(23-14)24-18(28)15-9-20-6-7-21-15/h1-4,6-7,9H,5,8,10-11H2,(H,22,27)(H,23,24,28).
What are the key properties of N-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide?
N-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide has a molecular weight of 439.46 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-nitroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 90527589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).