N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide

C25H28N4O5S — CID 3186730

IUPACN-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1OC
InChIInChI=1S/C25H28N4O5S/c1-3-23(32)26-20-11-8-17(13-22(20)33-2)21(31)15-35-25-28-27-24(16-6-9-18(30)10-7-16)29(25)14-19-5-4-12-34-19/h6-11,13,19,30H,3-5,12,14-15H2,1-2H3,(H,26,32)
InChIKeyREIWTBLTUOXBKH-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.16
Rot. Bonds10

About N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide

N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide (PubChem CID 3186730) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide
PubChem CID3186730
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC NameN-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1OC
InChIInChI=1S/C25H28N4O5S/c1-3-23(32)26-20-11-8-17(13-22(20)33-2)21(31)15-35-25-28-27-24(16-6-9-18(30)10-7-16)29(25)14-19-5-4-12-34-19/h6-11,13,19,30H,3-5,12,14-15H2,1-2H3,(H,26,32)
InChIKeyREIWTBLTUOXBKH-UHFFFAOYSA-N
XLogP4.16
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide?
The IUPAC name of N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide (CID 3186730) is N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide.
What is the SMILES notation for N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide?
The canonical SMILES for N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1OC.
What is the InChIKey of N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide?
The InChIKey is REIWTBLTUOXBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-3-23(32)26-20-11-8-17(13-22(20)33-2)21(31)15-35-25-28-27-24(16-6-9-18(30)10-7-16)29(25)14-19-5-4-12-34-19/h6-11,13,19,30H,3-5,12,14-15H2,1-2H3,(H,26,32).
What are the key properties of N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide?
N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide has a molecular weight of 496.59 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 3186730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).