5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide

C21H18N2O3S — CID 1200873

IUPAC5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nc4ccccc4o3)o2)cc1C
InChIInChI=1S/C21H18N2O3S/c1-13-7-8-15(11-14(13)2)22-20(24)19-10-9-16(25-19)12-27-21-23-17-5-3-4-6-18(17)26-21/h3-11H,12H2,1-2H3,(H,22,24)
InChIKeyHOGIBGFPTHSKRW-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.58
Rot. Bonds5

About 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide

5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide (PubChem CID 1200873) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide
PubChem CID1200873
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nc4ccccc4o3)o2)cc1C
InChIInChI=1S/C21H18N2O3S/c1-13-7-8-15(11-14(13)2)22-20(24)19-10-9-16(25-19)12-27-21-23-17-5-3-4-6-18(17)26-21/h3-11H,12H2,1-2H3,(H,22,24)
InChIKeyHOGIBGFPTHSKRW-UHFFFAOYSA-N
XLogP5.58
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 1200778
5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 1200839
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-dimethylphenyl)butanamide
CID 23743056
N-ethoxy-5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 4039834
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3381249
5-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylfuran-3-carbohydrazide
CID 63582663
5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 4618163
5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(3-methylbutyl)furan-2-carboxamide
CID 3386621
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,5-dimethylphenyl)benzamide
CID 26909354
N-(2-methoxyethyl)-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 42771845
N-(furan-2-ylmethyl)-5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 1200759

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide?
The IUPAC name of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide (CID 1200873) is 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide?
The canonical SMILES for 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide is Cc1ccc(NC(=O)c2ccc(CSc3nc4ccccc4o3)o2)cc1C.
What is the InChIKey of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide?
The InChIKey is HOGIBGFPTHSKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-7-8-15(11-14(13)2)22-20(24)19-10-9-16(25-19)12-27-21-23-17-5-3-4-6-18(17)26-21/h3-11H,12H2,1-2H3,(H,22,24).
What are the key properties of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide?
5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide is sourced from PubChem (CID 1200873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).