N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

C18H17N5O5S — CID 27166693

IUPACN-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
SMILESO=C(Cc1csc(NC(=O)c2ccco2)n1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O5S/c24-16(20-8-7-19-12-3-5-14(6-4-12)23(26)27)10-13-11-29-18(21-13)22-17(25)15-2-1-9-28-15/h1-6,9,11,19H,7-8,10H2,(H,20,24)(H,21,22,25)
InChIKeyIOYNMCIGFNVQOK-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.67
Rot. Bonds9

About N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide (PubChem CID 27166693) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
PubChem CID27166693
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC NameN-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
SMILESO=C(Cc1csc(NC(=O)c2ccco2)n1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O5S/c24-16(20-8-7-19-12-3-5-14(6-4-12)23(26)27)10-13-11-29-18(21-13)22-17(25)15-2-1-9-28-15/h1-6,9,11,19H,7-8,10H2,(H,20,24)(H,21,22,25)
InChIKeyIOYNMCIGFNVQOK-UHFFFAOYSA-N
XLogP2.67
TPSA139.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-oxo-2-(propylamino)ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17472757
N-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 26927396
N-[4-[2-(4-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17450354
N-[4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 27538589
N-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 41230385
N-[4-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17416159
N-[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 86896401
N-(4-ethyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 87065618
N-[4-[2-(3-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 27256446
N-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 42466898
N-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 40881647
N-[4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17439699

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide (CID 27166693) is N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide is O=C(Cc1csc(NC(=O)c2ccco2)n1)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The InChIKey is IOYNMCIGFNVQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c24-16(20-8-7-19-12-3-5-14(6-4-12)23(26)27)10-13-11-29-18(21-13)22-17(25)15-2-1-9-28-15/h1-6,9,11,19H,7-8,10H2,(H,20,24)(H,21,22,25).
What are the key properties of N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 27166693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).