5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide

C24H20FN3O3S — CID 31359432

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
SMILESCn1ccnc1[C@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O3S/c1-28-11-10-26-23(28)22(15-2-5-17(25)6-3-15)27-24(29)21-9-8-20(32-21)16-4-7-18-19(14-16)31-13-12-30-18/h2-11,14,22H,12-13H2,1H3,(H,27,29)/t22-/m1/s1
InChIKeyQIEOSYFJKPYGPH-JOCHJYFZSA-N
MW449.51 g/mol
LogP4.58
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide (PubChem CID 31359432) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
PubChem CID31359432
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
SMILESCn1ccnc1[C@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O3S/c1-28-11-10-26-23(28)22(15-2-5-17(25)6-3-15)27-24(29)21-9-8-20(32-21)16-4-7-18-19(14-16)31-13-12-30-18/h2-11,14,22H,12-13H2,1H3,(H,27,29)/t22-/m1/s1
InChIKeyQIEOSYFJKPYGPH-JOCHJYFZSA-N
XLogP4.58
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide (CID 31359432) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide is Cn1ccnc1[C@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1ccc(F)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide?
The InChIKey is QIEOSYFJKPYGPH-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-28-11-10-26-23(28)22(15-2-5-17(25)6-3-15)27-24(29)21-9-8-20(32-21)16-4-7-18-19(14-16)31-13-12-30-18/h2-11,14,22H,12-13H2,1H3,(H,27,29)/t22-/m1/s1.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 31359432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).