N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide

C17H19N5O2S — CID 50969482

IUPACN-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
SMILESCCc1ccc(CN(C)C(=O)c2ccc(CSc3ncn[nH]3)o2)nc1
InChIInChI=1S/C17H19N5O2S/c1-3-12-4-5-13(18-8-12)9-22(2)16(23)15-7-6-14(24-15)10-25-17-19-11-20-21-17/h4-8,11H,3,9-10H2,1-2H3,(H,19,20,21)
InChIKeyKXTTXIXSLKXGAD-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.92
Rot. Bonds7

About N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide

N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide (PubChem CID 50969482) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
PubChem CID50969482
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC NameN-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
SMILESCCc1ccc(CN(C)C(=O)c2ccc(CSc3ncn[nH]3)o2)nc1
InChIInChI=1S/C17H19N5O2S/c1-3-12-4-5-13(18-8-12)9-22(2)16(23)15-7-6-14(24-15)10-25-17-19-11-20-21-17/h4-8,11H,3,9-10H2,1-2H3,(H,19,20,21)
InChIKeyKXTTXIXSLKXGAD-UHFFFAOYSA-N
XLogP2.92
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide (CID 50969482) is N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide is CCc1ccc(CN(C)C(=O)c2ccc(CSc3ncn[nH]3)o2)nc1.
What is the InChIKey of N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is KXTTXIXSLKXGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-3-12-4-5-13(18-8-12)9-22(2)16(23)15-7-6-14(24-15)10-25-17-19-11-20-21-17/h4-8,11H,3,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 50969482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).