5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide

C23H25FN4O3S — CID 55874045

IUPAC5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide
SMILESCc1nc(C2(NC(=O)c3sc(NC(=O)c4cccc(F)c4)cc3C)CCCCCC2)no1
InChIInChI=1S/C23H25FN4O3S/c1-14-12-18(26-20(29)16-8-7-9-17(24)13-16)32-19(14)21(30)27-23(10-5-3-4-6-11-23)22-25-15(2)31-28-22/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyXWJUABVNTUCRJU-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.12
Rot. Bonds5

About 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide

5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide (PubChem CID 55874045) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide
PubChem CID55874045
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide
SMILESCc1nc(C2(NC(=O)c3sc(NC(=O)c4cccc(F)c4)cc3C)CCCCCC2)no1
InChIInChI=1S/C23H25FN4O3S/c1-14-12-18(26-20(29)16-8-7-9-17(24)13-16)32-19(14)21(30)27-23(10-5-3-4-6-11-23)22-25-15(2)31-28-22/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyXWJUABVNTUCRJU-UHFFFAOYSA-N
XLogP5.12
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide (CID 55874045) is 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide is Cc1nc(C2(NC(=O)c3sc(NC(=O)c4cccc(F)c4)cc3C)CCCCCC2)no1.
What is the InChIKey of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide?
The InChIKey is XWJUABVNTUCRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-14-12-18(26-20(29)16-8-7-9-17(24)13-16)32-19(14)21(30)27-23(10-5-3-4-6-11-23)22-25-15(2)31-28-22/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide?
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]thiophene-2-carboxamide is sourced from PubChem (CID 55874045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).