N-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H29N5O4S — CID 43883854

IUPACN-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)c(C)c2)nnc1C(C)Oc1ccc(OC)cc1
InChIInChI=1S/C25H29N5O4S/c1-6-13-30-24(17(3)34-21-10-8-20(33-5)9-11-21)28-29-25(30)35-15-23(32)27-19-7-12-22(16(2)14-19)26-18(4)31/h6-12,14,17H,1,13,15H2,2-5H3,(H,26,31)(H,27,32)
InChIKeySSCSNZLQCXPRLZ-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.61
Rot. Bonds11

About N-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43883854) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43883854
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC NameN-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)c(C)c2)nnc1C(C)Oc1ccc(OC)cc1
InChIInChI=1S/C25H29N5O4S/c1-6-13-30-24(17(3)34-21-10-8-20(33-5)9-11-21)28-29-25(30)35-15-23(32)27-19-7-12-22(16(2)14-19)26-18(4)31/h6-12,14,17H,1,13,15H2,2-5H3,(H,26,31)(H,27,32)
InChIKeySSCSNZLQCXPRLZ-UHFFFAOYSA-N
XLogP4.61
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19640348
N-(2,6-dimethylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307019
N-(2,3-dimethylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307018
2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17306191
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 19639645
N-(3,5-dimethylphenyl)-2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306118
N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306769
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 17306272
N-(2,5-dichlorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307017
2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 19637074
N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 3527858
N-(3,4-difluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870296

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43883854) is N-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)c(C)c2)nnc1C(C)Oc1ccc(OC)cc1.
What is the InChIKey of N-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SSCSNZLQCXPRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-6-13-30-24(17(3)34-21-10-8-20(33-5)9-11-21)28-29-25(30)35-15-23(32)27-19-7-12-22(16(2)14-19)26-18(4)31/h6-12,14,17H,1,13,15H2,2-5H3,(H,26,31)(H,27,32).
What are the key properties of N-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 495.61 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-3-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43883854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).