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

C19H22N6OS2 — CID 55862042

IUPAC2-(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
SMILESC=CCn1c(-c2sc(NC(=O)CN(CC)c3ccccc3)nc2C)n[nH]c1=S
InChIInChI=1S/C19H22N6OS2/c1-4-11-25-17(22-23-19(25)27)16-13(3)20-18(28-16)21-15(26)12-24(5-2)14-9-7-6-8-10-14/h4,6-10H,1,5,11-12H2,2-3H3,(H,23,27)(H,20,21,26)
InChIKeyHMAVLHCIVGYJID-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.02
Rot. Bonds8

About 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

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 (PubChem CID 55862042) has the molecular formula C19H22N6OS2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID55862042
Molecular FormulaC19H22N6OS2
Molecular Weight414.56 g/mol
Exact Mass414.13
IUPAC Name2-(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
SMILESC=CCn1c(-c2sc(NC(=O)CN(CC)c3ccccc3)nc2C)n[nH]c1=S
InChIInChI=1S/C19H22N6OS2/c1-4-11-25-17(22-23-19(25)27)16-13(3)20-18(28-16)21-15(26)12-24(5-2)14-9-7-6-8-10-14/h4,6-10H,1,5,11-12H2,2-3H3,(H,23,27)(H,20,21,26)
InChIKeyHMAVLHCIVGYJID-UHFFFAOYSA-N
XLogP4.02
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
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
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
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
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]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 134039867
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
3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659468
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-[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
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
5-ethyl-4-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 55537018

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(-c2sc(NC(=O)CN(CC)c3ccccc3)nc2C)n[nH]c1=S.
What is the InChIKey of 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?
The InChIKey is HMAVLHCIVGYJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS2/c1-4-11-25-17(22-23-19(25)27)16-13(3)20-18(28-16)21-15(26)12-24(5-2)14-9-7-6-8-10-14/h4,6-10H,1,5,11-12H2,2-3H3,(H,23,27)(H,20,21,26).
What are the key properties of 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?
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 has a molecular weight of 414.56 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55862042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).