5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide

C23H28FN3O2S — CID 56569739

IUPAC5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide
SMILESCC(C)=CCN1CCC(NC(=O)c2sc(NC(=O)c3cccc(F)c3)cc2C)CC1
InChIInChI=1S/C23H28FN3O2S/c1-15(2)7-10-27-11-8-19(9-12-27)25-23(29)21-16(3)13-20(30-21)26-22(28)17-5-4-6-18(24)14-17/h4-7,13-14,19H,8-12H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyNUBALTHGVODWHA-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.61
Rot. Bonds6

About 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide

5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide (PubChem CID 56569739) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide
PubChem CID56569739
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC Name5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide
SMILESCC(C)=CCN1CCC(NC(=O)c2sc(NC(=O)c3cccc(F)c3)cc2C)CC1
InChIInChI=1S/C23H28FN3O2S/c1-15(2)7-10-27-11-8-19(9-12-27)25-23(29)21-16(3)13-20(30-21)26-22(28)17-5-4-6-18(24)14-17/h4-7,13-14,19H,8-12H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyNUBALTHGVODWHA-UHFFFAOYSA-N
XLogP4.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide (CID 56569739) is 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide is CC(C)=CCN1CCC(NC(=O)c2sc(NC(=O)c3cccc(F)c3)cc2C)CC1.
What is the InChIKey of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide?
The InChIKey is NUBALTHGVODWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-15(2)7-10-27-11-8-19(9-12-27)25-23(29)21-16(3)13-20(30-21)26-22(28)17-5-4-6-18(24)14-17/h4-7,13-14,19H,8-12H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide?
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 56569739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).