N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide

C20H21FN4O3S — CID 86974164

IUPACN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C20H21FN4O3S/c1-11-8-15(24-17(26)12-6-5-7-13(21)9-12)29-16(11)18(27)22-10-14-23-19(28-25-14)20(2,3)4/h5-9H,10H2,1-4H3,(H,22,27)(H,24,26)
InChIKeyBBODJKHDAVCRJA-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.06
Rot. Bonds5

About N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide

N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide (PubChem CID 86974164) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
PubChem CID86974164
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C20H21FN4O3S/c1-11-8-15(24-17(26)12-6-5-7-13(21)9-12)29-16(11)18(27)22-10-14-23-19(28-25-14)20(2,3)4/h5-9H,10H2,1-4H3,(H,22,27)(H,24,26)
InChIKeyBBODJKHDAVCRJA-UHFFFAOYSA-N
XLogP4.06
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide (CID 86974164) is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)NCc1noc(C(C)(C)C)n1.
What is the InChIKey of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The InChIKey is BBODJKHDAVCRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-11-8-15(24-17(26)12-6-5-7-13(21)9-12)29-16(11)18(27)22-10-14-23-19(28-25-14)20(2,3)4/h5-9H,10H2,1-4H3,(H,22,27)(H,24,26).
What are the key properties of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 86974164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).