(2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide

C22H20N4O2S3 — CID 40933652

IUPAC(2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1
InChIInChI=1S/C22H20N4O2S3/c1-13(21(28)24-16-9-7-15(8-10-16)23-14(2)27)31-22-25-19(17-5-3-11-29-17)20(26-22)18-6-4-12-30-18/h3-13H,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t13-/m1/s1
InChIKeyNGNMOEXKGYADCM-CYBMUJFWSA-N
MW468.63 g/mol
LogP5.94
Rot. Bonds7

About (2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide

(2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide (PubChem CID 40933652) has the molecular formula C22H20N4O2S3 and a molecular weight of 468.63 g/mol. Its IUPAC name is (2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide
PubChem CID40933652
Molecular FormulaC22H20N4O2S3
Molecular Weight468.63 g/mol
Exact Mass468.07
IUPAC Name(2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1
InChIInChI=1S/C22H20N4O2S3/c1-13(21(28)24-16-9-7-15(8-10-16)23-14(2)27)31-22-25-19(17-5-3-11-29-17)20(26-22)18-6-4-12-30-18/h3-13H,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t13-/m1/s1
InChIKeyNGNMOEXKGYADCM-CYBMUJFWSA-N
XLogP5.94
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4825068
(2S)-N-(cyclopropylcarbamoyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide
CID 25311321
N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 17412355
(2R)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 25356354
4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23942557
(2R)-N-(4-acetylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9361109
4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7857191
4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
CID 23998325
(2S)-N-(4-cyanophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 40616881
N-(4-acetamidophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4817499
N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3971435
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide (CID 40933652) is (2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide is CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1.
What is the InChIKey of (2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide?
The InChIKey is NGNMOEXKGYADCM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20N4O2S3/c1-13(21(28)24-16-9-7-15(8-10-16)23-14(2)27)31-22-25-19(17-5-3-11-29-17)20(26-22)18-6-4-12-30-18/h3-13H,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t13-/m1/s1.
What are the key properties of (2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide?
(2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide has a molecular weight of 468.63 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 40933652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).