(2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide

C14H18N2O2S3 — CID 96548280

IUPAC(2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCCc1nc(C[S@](=O)[C@@H](C)C(=O)NCc2cccs2)cs1
InChIInChI=1S/C14H18N2O2S3/c1-3-13-16-11(8-20-13)9-21(18)10(2)14(17)15-7-12-5-4-6-19-12/h4-6,8,10H,3,7,9H2,1-2H3,(H,15,17)/t10-,21-/m0/s1
InChIKeyMDBAUVXUWWRHMH-CWKPULSASA-N
MW342.51 g/mol
LogP2.72
Rot. Bonds7

About (2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide

(2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 96548280) has the molecular formula C14H18N2O2S3 and a molecular weight of 342.51 g/mol. Its IUPAC name is (2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID96548280
Molecular FormulaC14H18N2O2S3
Molecular Weight342.51 g/mol
Exact Mass342.05
IUPAC Name(2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCCc1nc(C[S@](=O)[C@@H](C)C(=O)NCc2cccs2)cs1
InChIInChI=1S/C14H18N2O2S3/c1-3-13-16-11(8-20-13)9-21(18)10(2)14(17)15-7-12-5-4-6-19-12/h4-6,8,10H,3,7,9H2,1-2H3,(H,15,17)/t10-,21-/m0/s1
InChIKeyMDBAUVXUWWRHMH-CWKPULSASA-N
XLogP2.72
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(S)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide
CID 95062178
2-[(S)-(2-propyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)acetamide
CID 95321246
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111832772
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313
(2S,3S)-2-amino-3-methyl-N-(thiophen-2-ylmethyl)pentanamide
CID 42307464
2-(hydroxymethyl)-3-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 115187274
1-(2-ethyl-1,3-thiazol-4-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 115621932
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977145
3-methyl-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)pentanamide
CID 174883197
2-(1-aminoethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3832023
(2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
CID 99955784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide (CID 96548280) is (2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide is CCc1nc(C[S@](=O)[C@@H](C)C(=O)NCc2cccs2)cs1.
What is the InChIKey of (2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is MDBAUVXUWWRHMH-CWKPULSASA-N. The full InChI is InChI=1S/C14H18N2O2S3/c1-3-13-16-11(8-20-13)9-21(18)10(2)14(17)15-7-12-5-4-6-19-12/h4-6,8,10H,3,7,9H2,1-2H3,(H,15,17)/t10-,21-/m0/s1.
What are the key properties of (2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide?
(2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 342.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-(2-ethyl-1,3-thiazol-4-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 96548280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).