N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

C18H17N3O5S — CID 19462971

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1ccc(OCc2ccc(C(=O)Nc3nc(C)c(C)s3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O5S/c1-10-4-6-15(14(8-10)21(23)24)25-9-13-5-7-16(26-13)17(22)20-18-19-11(2)12(3)27-18/h4-8H,9H2,1-3H3,(H,19,20,22)
InChIKeyNCKMZENGCQBUNB-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.40
Rot. Bonds6

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19462971) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19462971
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1ccc(OCc2ccc(C(=O)Nc3nc(C)c(C)s3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O5S/c1-10-4-6-15(14(8-10)21(23)24)25-9-13-5-7-16(26-13)17(22)20-18-19-11(2)12(3)27-18/h4-8H,9H2,1-3H3,(H,19,20,22)
InChIKeyNCKMZENGCQBUNB-UHFFFAOYSA-N
XLogP4.40
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19465525
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)furan-2-carboxamide
CID 19393403
N-(4-fluorophenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 5067006
ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19461264
N-(2-methoxyethyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461349
5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 580014
5-[(2,6-dimethylphenoxy)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 19446949
N-[(4-fluorophenyl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461206
5-[(4-chlorophenoxy)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 19415409
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19336014
N-(furan-2-ylmethyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461282
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 19461245

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19462971) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is Cc1ccc(OCc2ccc(C(=O)Nc3nc(C)c(C)s3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is NCKMZENGCQBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-10-4-6-15(14(8-10)21(23)24)25-9-13-5-7-16(26-13)17(22)20-18-19-11(2)12(3)27-18/h4-8H,9H2,1-3H3,(H,19,20,22).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19462971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).