N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

C27H27FN4O2S — CID 3311355

IUPACN-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C27H27FN4O2S/c1-18-19(2)35-27(30-26(33)23-6-4-16-34-23)24(18)25(20-5-3-11-29-17-20)32-14-12-31(13-15-32)22-9-7-21(28)8-10-22/h3-11,16-17,25H,12-15H2,1-2H3,(H,30,33)
InChIKeyNSDZUQOGELDUMF-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.66
Rot. Bonds6

About N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 3311355) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
PubChem CID3311355
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC NameN-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C27H27FN4O2S/c1-18-19(2)35-27(30-26(33)23-6-4-16-34-23)24(18)25(20-5-3-11-29-17-20)32-14-12-31(13-15-32)22-9-7-21(28)8-10-22/h3-11,16-17,25H,12-15H2,1-2H3,(H,30,33)
InChIKeyNSDZUQOGELDUMF-UHFFFAOYSA-N
XLogP5.66
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (CID 3311355) is N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c1C.
What is the InChIKey of N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The InChIKey is NSDZUQOGELDUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-18-19(2)35-27(30-26(33)23-6-4-16-34-23)24(18)25(20-5-3-11-29-17-20)32-14-12-31(13-15-32)22-9-7-21(28)8-10-22/h3-11,16-17,25H,12-15H2,1-2H3,(H,30,33).
What are the key properties of N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 3311355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).