5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide

C23H29N5O4S — CID 11619776

IUPAC5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESCC1CCN(c2cc(N3CCN(S(C)(=O)=O)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIInChI=1S/C23H29N5O4S/c1-17-7-9-27(10-8-17)21-15-18(26-11-13-28(14-12-26)33(2,30)31)3-5-20(21)25-23(29)22-6-4-19(16-24)32-22/h3-6,15,17H,7-14H2,1-2H3,(H,25,29)
InChIKeyREJFXXBFQUSFTH-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.72
Rot. Bonds5

About 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide

5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide (PubChem CID 11619776) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide
PubChem CID11619776
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESCC1CCN(c2cc(N3CCN(S(C)(=O)=O)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIInChI=1S/C23H29N5O4S/c1-17-7-9-27(10-8-17)21-15-18(26-11-13-28(14-12-26)33(2,30)31)3-5-20(21)25-23(29)22-6-4-19(16-24)32-22/h3-6,15,17H,7-14H2,1-2H3,(H,25,29)
InChIKeyREJFXXBFQUSFTH-UHFFFAOYSA-N
XLogP2.72
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide (CID 11619776) is 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide is CC1CCN(c2cc(N3CCN(S(C)(=O)=O)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The InChIKey is REJFXXBFQUSFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-17-7-9-27(10-8-17)21-15-18(26-11-13-28(14-12-26)33(2,30)31)3-5-20(21)25-23(29)22-6-4-19(16-24)32-22/h3-6,15,17H,7-14H2,1-2H3,(H,25,29).
What are the key properties of 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide?
5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 11619776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).