4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide

C21H23N5O3S2 — CID 36864990

IUPAC4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide
SMILESC=CCn1c(-c2sc(NC(=O)CCCOc3ccc(C(C)=O)cc3)nc2C)n[nH]c1=S
InChIInChI=1S/C21H23N5O3S2/c1-4-11-26-19(24-25-21(26)30)18-13(2)22-20(31-18)23-17(28)6-5-12-29-16-9-7-15(8-10-16)14(3)27/h4,7-10H,1,5-6,11-12H2,2-3H3,(H,25,30)(H,22,23,28)
InChIKeyXLXMKOZLBCBBNV-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.56
Rot. Bonds10

About 4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide

4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide (PubChem CID 36864990) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide
PubChem CID36864990
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide
SMILESC=CCn1c(-c2sc(NC(=O)CCCOc3ccc(C(C)=O)cc3)nc2C)n[nH]c1=S
InChIInChI=1S/C21H23N5O3S2/c1-4-11-26-19(24-25-21(26)30)18-13(2)22-20(31-18)23-17(28)6-5-12-29-16-9-7-15(8-10-16)14(3)27/h4,7-10H,1,5-6,11-12H2,2-3H3,(H,25,30)(H,22,23,28)
InChIKeyXLXMKOZLBCBBNV-UHFFFAOYSA-N
XLogP4.56
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide
CID 24667439
3-(3,5-dimethylpyrazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]propanamide
CID 24672658
N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 24659477
2-(N-ethylanilino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 55862042
3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 56577789
5-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylpyrazole-3-carboxamide
CID 55824810
4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 55665451
4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 24659493
5-bromo-2-chloro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 24659457
2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 25470252
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 55824940
2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 56577659

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide (CID 36864990) is 4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide is C=CCn1c(-c2sc(NC(=O)CCCOc3ccc(C(C)=O)cc3)nc2C)n[nH]c1=S.
What is the InChIKey of 4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is XLXMKOZLBCBBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-4-11-26-19(24-25-21(26)30)18-13(2)22-20(31-18)23-17(28)6-5-12-29-16-9-7-15(8-10-16)14(3)27/h4,7-10H,1,5-6,11-12H2,2-3H3,(H,25,30)(H,22,23,28).
What are the key properties of 4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide?
4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 457.58 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 36864990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).