N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

C17H18N2O2S2 — CID 51983080

IUPACN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)N(C)[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C17H18N2O2S2/c1-10-15(23-17(22)18-10)9-16(20)19(3)11(2)14-8-12-6-4-5-7-13(12)21-14/h4-8,11H,9H2,1-3H3,(H,18,22)/t11-/m0/s1
InChIKeyZARXSSPLAPPTHE-NSHDSACASA-N
MW346.48 g/mol
LogP4.62
Rot. Bonds4

About N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 51983080) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID51983080
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)N(C)[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C17H18N2O2S2/c1-10-15(23-17(22)18-10)9-16(20)19(3)11(2)14-8-12-6-4-5-7-13(12)21-14/h4-8,11H,9H2,1-3H3,(H,18,22)/t11-/m0/s1
InChIKeyZARXSSPLAPPTHE-NSHDSACASA-N
XLogP4.62
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049773
N-[1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)-N-methylacetamide
CID 46551191
N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46550846
N-[1-(1-benzofuran-2-yl)ethyl]-4-chloro-N-methylbutanamide
CID 55204447
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(dimethylsulfamoyl)-N-methylpropanamide
CID 97251479
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-methylacetamide
CID 111336371
2-[[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 60503344
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 39976211
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methylacetamide
CID 46551149
N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethylbenzamide
CID 46551169
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-1H-indole-2-carboxamide
CID 39976177
2-(1-aminocyclobutyl)-N-[1-(1-benzofuran-2-yl)ethyl]-N-methylacetamide
CID 79844029

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 51983080) is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is Cc1[nH]c(=S)sc1CC(=O)N(C)[C@@H](C)c1cc2ccccc2o1.
What is the InChIKey of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is ZARXSSPLAPPTHE-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-10-15(23-17(22)18-10)9-16(20)19(3)11(2)14-8-12-6-4-5-7-13(12)21-14/h4-8,11H,9H2,1-3H3,(H,18,22)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 346.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 51983080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).