N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide

C22H27N5O2 — CID 164637100

IUPACN-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide
SMILESCc1c(NC(=O)c2ccc([C@H](C)N3CCCCC3)o2)cccc1-c1nncn1C
InChIInChI=1S/C22H27N5O2/c1-15-17(21-25-23-14-26(21)3)8-7-9-18(15)24-22(28)20-11-10-19(29-20)16(2)27-12-5-4-6-13-27/h7-11,14,16H,4-6,12-13H2,1-3H3,(H,24,28)/t16-/m0/s1
InChIKeyQYBMVGFWJKNJDP-INIZCTEOSA-N
MW393.49 g/mol
LogP4.18
Rot. Bonds5

About N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide

N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide (PubChem CID 164637100) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide
PubChem CID164637100
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide
SMILESCc1c(NC(=O)c2ccc([C@H](C)N3CCCCC3)o2)cccc1-c1nncn1C
InChIInChI=1S/C22H27N5O2/c1-15-17(21-25-23-14-26(21)3)8-7-9-18(15)24-22(28)20-11-10-19(29-20)16(2)27-12-5-4-6-13-27/h7-11,14,16H,4-6,12-13H2,1-3H3,(H,24,28)/t16-/m0/s1
InChIKeyQYBMVGFWJKNJDP-INIZCTEOSA-N
XLogP4.18
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide?
The IUPAC name of N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide (CID 164637100) is N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide is Cc1c(NC(=O)c2ccc([C@H](C)N3CCCCC3)o2)cccc1-c1nncn1C.
What is the InChIKey of N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide?
The InChIKey is QYBMVGFWJKNJDP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-17(21-25-23-14-26(21)3)8-7-9-18(15)24-22(28)20-11-10-19(29-20)16(2)27-12-5-4-6-13-27/h7-11,14,16H,4-6,12-13H2,1-3H3,(H,24,28)/t16-/m0/s1.
What are the key properties of N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide?
N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-[(1S)-1-piperidin-1-ylethyl]furan-2-carboxamide is sourced from PubChem (CID 164637100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).