N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide

C20H21ClN4O3S — CID 86957961

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H21ClN4O3S/c1-11-9-15(24-19(27)20(2,3)4)29-16(11)18(26)22-10-14-23-17(25-28-14)12-5-7-13(21)8-6-12/h5-9H,10H2,1-4H3,(H,22,26)(H,24,27)
InChIKeyCOAVAMYNYMFUGQ-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.67
Rot. Bonds5

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide (PubChem CID 86957961) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
PubChem CID86957961
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H21ClN4O3S/c1-11-9-15(24-19(27)20(2,3)4)29-16(11)18(26)22-10-14-23-17(25-28-14)12-5-7-13(21)8-6-12/h5-9H,10H2,1-4H3,(H,22,26)(H,24,27)
InChIKeyCOAVAMYNYMFUGQ-UHFFFAOYSA-N
XLogP4.67
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 2991645
2-(4-chlorophenyl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 86958001
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
2-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 4897476
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]naphthalene-2-carboxamide
CID 8836688
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylurea
CID 6463409
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methyl-1,3-thiazol-4-yl)furan-3-carboxamide
CID 86957867
5-(2,2-dimethylpropanoylamino)-N-(2-methoxyethyl)-3-methylthiophene-2-carboxamide
CID 51291707
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 83289940
2,6-dichloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8875106
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100759721
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide (CID 86957961) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
The InChIKey is COAVAMYNYMFUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-11-9-15(24-19(27)20(2,3)4)29-16(11)18(26)22-10-14-23-17(25-28-14)12-5-7-13(21)8-6-12/h5-9H,10H2,1-4H3,(H,22,26)(H,24,27).
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide has a molecular weight of 432.93 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 86957961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).