N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide

C19H19N5O5S — CID 43917184

IUPACN-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide
SMILESCOc1ccc(-c2noc(CNC(=O)/C(C)=N/NC(=O)c3cccs3)n2)cc1OC
InChIInChI=1S/C19H19N5O5S/c1-11(22-23-19(26)15-5-4-8-30-15)18(25)20-10-16-21-17(24-29-16)12-6-7-13(27-2)14(9-12)28-3/h4-9H,10H2,1-3H3,(H,20,25)(H,23,26)/b22-11+
InChIKeyFNKZZSRASCMRIA-SSDVNMTOSA-N
MW429.46 g/mol
LogP2.24
Rot. Bonds8

About N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide

N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide (PubChem CID 43917184) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide
PubChem CID43917184
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC NameN-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide
SMILESCOc1ccc(-c2noc(CNC(=O)/C(C)=N/NC(=O)c3cccs3)n2)cc1OC
InChIInChI=1S/C19H19N5O5S/c1-11(22-23-19(26)15-5-4-8-30-15)18(25)20-10-16-21-17(24-29-16)12-6-7-13(27-2)14(9-12)28-3/h4-9H,10H2,1-3H3,(H,20,25)(H,23,26)/b22-11+
InChIKeyFNKZZSRASCMRIA-SSDVNMTOSA-N
XLogP2.24
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
3,4-dimethoxy-N-[(Z)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100697152
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide
CID 100602635
N-[[3-(3-methylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide
CID 53172668
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243
1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
CID 51225071
(2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide
CID 7425580
5-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 5308138
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389193
4-methoxy-3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 110632085

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide (CID 43917184) is N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide is COc1ccc(-c2noc(CNC(=O)/C(C)=N/NC(=O)c3cccs3)n2)cc1OC.
What is the InChIKey of N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide?
The InChIKey is FNKZZSRASCMRIA-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-11(22-23-19(26)15-5-4-8-30-15)18(25)20-10-16-21-17(24-29-16)12-6-7-13(27-2)14(9-12)28-3/h4-9H,10H2,1-3H3,(H,20,25)(H,23,26)/b22-11+.
What are the key properties of N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide?
N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide has a molecular weight of 429.46 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-1-oxopropan-2-ylidene]amino]thiophene-2-carboxamide is sourced from PubChem (CID 43917184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).