3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide

C26H27N5O3S — CID 166389753

IUPAC3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide
SMILESCSc1cc(C)c(C(=O)NCC(c2ccccc2)N(C)C(=O)c2ccc(-c3ncn(C)n3)cc2)o1
InChIInChI=1S/C26H27N5O3S/c1-17-14-22(35-4)34-23(17)25(32)27-15-21(18-8-6-5-7-9-18)31(3)26(33)20-12-10-19(11-13-20)24-28-16-30(2)29-24/h5-14,16,21H,15H2,1-4H3,(H,27,32)
InChIKeyWQVWKKIHWRQBSN-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.35
Rot. Bonds8

About 3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide

3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide (PubChem CID 166389753) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide
PubChem CID166389753
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide
SMILESCSc1cc(C)c(C(=O)NCC(c2ccccc2)N(C)C(=O)c2ccc(-c3ncn(C)n3)cc2)o1
InChIInChI=1S/C26H27N5O3S/c1-17-14-22(35-4)34-23(17)25(32)27-15-21(18-8-6-5-7-9-18)31(3)26(33)20-12-10-19(11-13-20)24-28-16-30(2)29-24/h5-14,16,21H,15H2,1-4H3,(H,27,32)
InChIKeyWQVWKKIHWRQBSN-UHFFFAOYSA-N
XLogP4.35
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 110021549
N-(2-hydroxypropyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 110020251
N-(2-hydroxy-2-pyridin-4-ylethyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 110021673
N-[2-(dimethylamino)-2-phenylethyl]-2-methyl-5-methylsulfanylbenzamide
CID 134018244
N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-phenylbenzamide
CID 8701383
N-[2-(dimethylamino)-1-phenylethyl]-N-methylbenzamide
CID 91054783
N-[2-(diethylamino)-2-phenylethyl]-2-methylsulfanylbenzamide
CID 18167069
N-[2-(dimethylamino)-2-phenylethyl]-4-ethoxy-3-methoxybenzamide
CID 51166343
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3,5-difluorobenzamide
CID 7897282
N-[2-(dimethylamino)-2-phenylethyl]benzamide;hydrochloride
CID 20994991
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 27229975
N-[2-(diethylamino)-2-phenylethyl]-3,4,5-trimethoxybenzamide
CID 16549388

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide (CID 166389753) is 3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide is CSc1cc(C)c(C(=O)NCC(c2ccccc2)N(C)C(=O)c2ccc(-c3ncn(C)n3)cc2)o1.
What is the InChIKey of 3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide?
The InChIKey is WQVWKKIHWRQBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-17-14-22(35-4)34-23(17)25(32)27-15-21(18-8-6-5-7-9-18)31(3)26(33)20-12-10-19(11-13-20)24-28-16-30(2)29-24/h5-14,16,21H,15H2,1-4H3,(H,27,32).
What are the key properties of 3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide?
3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[methyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]-2-phenylethyl]-5-methylsulfanylfuran-2-carboxamide is sourced from PubChem (CID 166389753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).