5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide

C25H30N2O2S — CID 21048432

IUPAC5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide
SMILESCc1cccc(CN(C)C(=O)c2ccc(CSc3cc(C(C)(C)C)ccc3C)o2)n1
InChIInChI=1S/C25H30N2O2S/c1-17-10-11-19(25(3,4)5)14-23(17)30-16-21-12-13-22(29-21)24(28)27(6)15-20-9-7-8-18(2)26-20/h7-14H,15-16H2,1-6H3
InChIKeyQWGQXJILKLRSJV-UHFFFAOYSA-N
MW422.59 g/mol
LogP6.15
Rot. Bonds6

About 5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide

5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide (PubChem CID 21048432) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is 5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide
PubChem CID21048432
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide
SMILESCc1cccc(CN(C)C(=O)c2ccc(CSc3cc(C(C)(C)C)ccc3C)o2)n1
InChIInChI=1S/C25H30N2O2S/c1-17-10-11-19(25(3,4)5)14-23(17)30-16-21-12-13-22(29-21)24(28)27(6)15-20-9-7-8-18(2)26-20/h7-14H,15-16H2,1-6H3
InChIKeyQWGQXJILKLRSJV-UHFFFAOYSA-N
XLogP6.15
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide?
The IUPAC name of 5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide (CID 21048432) is 5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide?
The canonical SMILES for 5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide is Cc1cccc(CN(C)C(=O)c2ccc(CSc3cc(C(C)(C)C)ccc3C)o2)n1.
What is the InChIKey of 5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide?
The InChIKey is QWGQXJILKLRSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-17-10-11-19(25(3,4)5)14-23(17)30-16-21-12-13-22(29-21)24(28)27(6)15-20-9-7-8-18(2)26-20/h7-14H,15-16H2,1-6H3.
What are the key properties of 5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide?
5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide has a molecular weight of 422.59 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21048432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).