4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide

C20H21N3OS2 — CID 27309239

IUPAC4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCc1ccc(-n2c(N)c(C(=O)N[C@H](C)c3ccccc3)sc2=S)cc1
InChIInChI=1S/C20H21N3OS2/c1-3-14-9-11-16(12-10-14)23-18(21)17(26-20(23)25)19(24)22-13(2)15-7-5-4-6-8-15/h4-13H,3,21H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyQJTATBPKURQGDX-CYBMUJFWSA-N
MW383.54 g/mol
LogP4.90
Rot. Bonds5

About 4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 27309239) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID27309239
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCc1ccc(-n2c(N)c(C(=O)N[C@H](C)c3ccccc3)sc2=S)cc1
InChIInChI=1S/C20H21N3OS2/c1-3-14-9-11-16(12-10-14)23-18(21)17(26-20(23)25)19(24)22-13(2)15-7-5-4-6-8-15/h4-13H,3,21H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyQJTATBPKURQGDX-CYBMUJFWSA-N
XLogP4.90
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994176
ethyl 2-amino-4-methyl-5-[[(1R)-1-phenylethyl]carbamoyl]thiophene-3-carboxylate
CID 2233010
N-[1-(4-ethylphenyl)ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 112762239
N-[1-(4-ethylphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 17326902
4-amino-N-[1-(4-ethylphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 61140208
N-[1-(4-ethylphenyl)ethyl]-3,3-diphenylpropanamide
CID 17326867
ethyl 5-amino-1-[4-(1-phenylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363371
4-amino-N-(1-phenylethyl)-2-(propan-2-ylamino)-1,3-thiazole-5-carboxamide
CID 116667931
3-amino-N-[1-(4-ethylphenyl)ethyl]pyridine-2-carboxamide
CID 104741215
[4-(1-phenylethylcarbamoyl)phenyl] 4-ethylbenzoate
CID 23597756
5-(4-ethylanilino)-N-(1-phenylethyl)-2H-triazole-4-carboxamide
CID 50928986
N-[1-(4-ethylphenyl)ethyl]-2-phenylacetamide
CID 2854113

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 27309239) is 4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide is CCc1ccc(-n2c(N)c(C(=O)N[C@H](C)c3ccccc3)sc2=S)cc1.
What is the InChIKey of 4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is QJTATBPKURQGDX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-3-14-9-11-16(12-10-14)23-18(21)17(26-20(23)25)19(24)22-13(2)15-7-5-4-6-8-15/h4-13H,3,21H2,1-2H3,(H,22,24)/t13-/m1/s1.
What are the key properties of 4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 383.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 27309239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).