N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide

C23H25N3O3S2 — CID 25442353

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCCn1c(-c2ccc(-c3ccccc3)cc2)cnc1SCC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H25N3O3S2/c1-2-26-21(19-10-8-18(9-11-19)17-6-4-3-5-7-17)14-24-23(26)30-15-22(27)25-20-12-13-31(28,29)16-20/h3-11,14,20H,2,12-13,15-16H2,1H3,(H,25,27)/t20-/m1/s1
InChIKeyJBOMGXFIXDYMRM-HXUWFJFHSA-N
MW455.61 g/mol
LogP3.63
Rot. Bonds7

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 25442353) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID25442353
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCCn1c(-c2ccc(-c3ccccc3)cc2)cnc1SCC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H25N3O3S2/c1-2-26-21(19-10-8-18(9-11-19)17-6-4-3-5-7-17)14-24-23(26)30-15-22(27)25-20-12-13-31(28,29)16-20/h3-11,14,20H,2,12-13,15-16H2,1H3,(H,25,27)/t20-/m1/s1
InChIKeyJBOMGXFIXDYMRM-HXUWFJFHSA-N
XLogP3.63
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6601373
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9378076
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601341
N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 24591766
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 7838123
N-(1,1-dioxothiolan-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4572602
N-cyclopropyl-2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 17448875
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18129139
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9320670
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 6600310
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9360660
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 40903371

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide (CID 25442353) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide is CCn1c(-c2ccc(-c3ccccc3)cc2)cnc1SCC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is JBOMGXFIXDYMRM-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-2-26-21(19-10-8-18(9-11-19)17-6-4-3-5-7-17)14-24-23(26)30-15-22(27)25-20-12-13-31(28,29)16-20/h3-11,14,20H,2,12-13,15-16H2,1H3,(H,25,27)/t20-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 455.61 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 25442353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).