N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide

C27H27FN2O4S — CID 1435776

About N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide

N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide (PubChem CID 1435776) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
• PubChem CID: 1435776
• Molecular Formula: C27H27FN2O4S
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.17
• IUPAC Name: N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(C(=O)c1cccs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H27FN2O4S/c28-21-10-5-4-9-20(21)25(26(31)29-18-7-2-1-3-8-18)30(27(32)24-11-6-16-35-24)19-12-13-22-23(17-19)34-15-14-33-22/h4-6,9-13,16-18,25H,1-3,7-8,14-15H2,(H,29,31)/t25-/m0/s1
• InChIKey: LEGUQMGYNDPKRE-VWLOTQADSA-N
• XLogP: 5.50
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?

The IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide (CID 1435776) is N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide is O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(C(=O)c1cccs1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?

The InChIKey is LEGUQMGYNDPKRE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c28-21-10-5-4-9-20(21)25(26(31)29-18-7-2-1-3-8-18)30(27(32)24-11-6-16-35-24)19-12-13-22-23(17-19)34-15-14-33-22/h4-6,9-13,16-18,25H,1-3,7-8,14-15H2,(H,29,31)/t25-/m0/s1.

What are the key properties of N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?

N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide is sourced from PubChem (CID 1435776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).