5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide

C23H26N2O2S — CID 21048408

IUPAC5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide
SMILESCc1ccc(C(C)(C)C)cc1Sc1ccc(C(=O)N(C)Cc2cccnc2)o1
InChIInChI=1S/C23H26N2O2S/c1-16-8-9-18(23(2,3)4)13-20(16)28-21-11-10-19(27-21)22(26)25(5)15-17-7-6-12-24-14-17/h6-14H,15H2,1-5H3
InChIKeyWKFTVFTXTOOIKX-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.70
Rot. Bonds5

About 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide

5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide (PubChem CID 21048408) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide
PubChem CID21048408
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide
SMILESCc1ccc(C(C)(C)C)cc1Sc1ccc(C(=O)N(C)Cc2cccnc2)o1
InChIInChI=1S/C23H26N2O2S/c1-16-8-9-18(23(2,3)4)13-20(16)28-21-11-10-19(27-21)22(26)25(5)15-17-7-6-12-24-14-17/h6-14H,15H2,1-5H3
InChIKeyWKFTVFTXTOOIKX-UHFFFAOYSA-N
XLogP5.70
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86932717
5-(2,6-dimethylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
CID 21046141
5-(2-chlorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 86978030
N-methyl-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 86912439
5-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 78880740
5-[(2-methoxyphenoxy)methyl]-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 87002082
5-bromo-N,4-dimethyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 79954703
3,5-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 103891587
5-bromo-N-methyl-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 86980541
N,3,4-trimethyl-N-(pyridin-3-ylmethyl)-5-sulfamoylbenzamide
CID 39791197
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340

Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide?
The IUPAC name of 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide (CID 21048408) is 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide is Cc1ccc(C(C)(C)C)cc1Sc1ccc(C(=O)N(C)Cc2cccnc2)o1.
What is the InChIKey of 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide?
The InChIKey is WKFTVFTXTOOIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-16-8-9-18(23(2,3)4)13-20(16)28-21-11-10-19(27-21)22(26)25(5)15-17-7-6-12-24-14-17/h6-14H,15H2,1-5H3.
What are the key properties of 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide?
5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 5.70, 5 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)sulfanyl-N-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 21048408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).