N-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H29N5O4S — CID 3181120

IUPACN-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2CC2CCCO2)cc1
InChIInChI=1S/C25H29N5O4S/c1-17-6-3-4-8-22(17)34-15-23-28-29-25(30(23)14-21-7-5-13-33-21)35-16-24(32)27-20-11-9-19(10-12-20)26-18(2)31/h3-4,6,8-12,21H,5,7,13-16H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyCNUYGVYVPDKOIL-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.03
Rot. Bonds10

About N-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3181120) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3181120
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC NameN-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2CC2CCCO2)cc1
InChIInChI=1S/C25H29N5O4S/c1-17-6-3-4-8-22(17)34-15-23-28-29-25(30(23)14-21-7-5-13-33-21)35-16-24(32)27-20-11-9-19(10-12-20)26-18(2)31/h3-4,6,8-12,21H,5,7,13-16H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyCNUYGVYVPDKOIL-UHFFFAOYSA-N
XLogP4.03
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3181120) is N-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2CC2CCCO2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CNUYGVYVPDKOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-17-6-3-4-8-22(17)34-15-23-28-29-25(30(23)14-21-7-5-13-33-21)35-16-24(32)27-20-11-9-19(10-12-20)26-18(2)31/h3-4,6,8-12,21H,5,7,13-16H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of N-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 495.61 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3181120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).