N-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide

C22H24FN3O2S — CID 60555051

IUPACN-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
SMILESCn1ccnc1SCc1ccc(C(=O)NC(c2ccc(F)cc2)C2CCCC2)o1
InChIInChI=1S/C22H24FN3O2S/c1-26-13-12-24-22(26)29-14-18-10-11-19(28-18)21(27)25-20(15-4-2-3-5-15)16-6-8-17(23)9-7-16/h6-13,15,20H,2-5,14H2,1H3,(H,25,27)
InChIKeyOEGBEJQIIIQOBS-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.11
Rot. Bonds7

About N-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide

N-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide (PubChem CID 60555051) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
PubChem CID60555051
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC NameN-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
SMILESCn1ccnc1SCc1ccc(C(=O)NC(c2ccc(F)cc2)C2CCCC2)o1
InChIInChI=1S/C22H24FN3O2S/c1-26-13-12-24-22(26)29-14-18-10-11-19(28-18)21(27)25-20(15-4-2-3-5-15)16-6-8-17(23)9-7-16/h6-13,15,20H,2-5,14H2,1H3,(H,25,27)
InChIKeyOEGBEJQIIIQOBS-UHFFFAOYSA-N
XLogP5.11
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide (CID 60555051) is N-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide is Cn1ccnc1SCc1ccc(C(=O)NC(c2ccc(F)cc2)C2CCCC2)o1.
What is the InChIKey of N-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
The InChIKey is OEGBEJQIIIQOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-26-13-12-24-22(26)29-14-18-10-11-19(28-18)21(27)25-20(15-4-2-3-5-15)16-6-8-17(23)9-7-16/h6-13,15,20H,2-5,14H2,1H3,(H,25,27).
What are the key properties of N-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?
N-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopentyl-(4-fluorophenyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 60555051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).