N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C26H28N4O3S — CID 97037301

IUPACN-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOC[C@H](C)n1c(SCc2ccccc2C(=O)NCc2ccco2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C26H28N4O3S/c1-18-10-12-20(13-11-18)24-28-29-26(30(24)19(2)16-32-3)34-17-21-7-4-5-9-23(21)25(31)27-15-22-8-6-14-33-22/h4-14,19H,15-17H2,1-3H3,(H,27,31)/t19-/m0/s1
InChIKeyTYAAZLVIFOENAN-IBGZPJMESA-N
MW476.60 g/mol
LogP5.28
Rot. Bonds10

About N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 97037301) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID97037301
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC NameN-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOC[C@H](C)n1c(SCc2ccccc2C(=O)NCc2ccco2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C26H28N4O3S/c1-18-10-12-20(13-11-18)24-28-29-26(30(24)19(2)16-32-3)34-17-21-7-4-5-9-23(21)25(31)27-15-22-8-6-14-33-22/h4-14,19H,15-17H2,1-3H3,(H,27,31)/t19-/m0/s1
InChIKeyTYAAZLVIFOENAN-IBGZPJMESA-N
XLogP5.28
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83274475
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 83273797
2-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 52509273
N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 97036019
N-(furan-2-ylmethyl)-2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275899
N-(furan-2-ylmethylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2599307
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7863363
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 60529425
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 83275085
N-(furan-2-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 134016667
N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 91635349
N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83277590

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 97037301) is N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is COC[C@H](C)n1c(SCc2ccccc2C(=O)NCc2ccco2)nnc1-c1ccc(C)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is TYAAZLVIFOENAN-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-18-10-12-20(13-11-18)24-28-29-26(30(24)19(2)16-32-3)34-17-21-7-4-5-9-23(21)25(31)27-15-22-8-6-14-33-22/h4-14,19H,15-17H2,1-3H3,(H,27,31)/t19-/m0/s1.
What are the key properties of N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 476.60 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 97037301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).