N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide

C23H31N3O4S2 — CID 24591698

IUPACN-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
SMILESCCCN(C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H31N3O4S2/c1-2-11-25(19-10-13-32(28,29)17-19)22(27)16-31-23-24-14-21(18-7-4-3-5-8-18)26(23)15-20-9-6-12-30-20/h3-5,7-8,14,19-20H,2,6,9-13,15-17H2,1H3
InChIKeyVEQOUGFIMWFRBT-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.25
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide (PubChem CID 24591698) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
PubChem CID24591698
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
SMILESCCCN(C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H31N3O4S2/c1-2-11-25(19-10-13-32(28,29)17-19)22(27)16-31-23-24-14-21(18-7-4-3-5-8-18)26(23)15-20-9-6-12-30-20/h3-5,7-8,14,19-20H,2,6,9-13,15-17H2,1H3
InChIKeyVEQOUGFIMWFRBT-UHFFFAOYSA-N
XLogP3.25
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate
CID 3168738
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7895560
N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 24591766
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 43040873
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 51319699
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 8787283
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 24591737
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 40795320
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide (CID 24591698) is N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide is CCCN(C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide?
The InChIKey is VEQOUGFIMWFRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-2-11-25(19-10-13-32(28,29)17-19)22(27)16-31-23-24-14-21(18-7-4-3-5-8-18)26(23)15-20-9-6-12-30-20/h3-5,7-8,14,19-20H,2,6,9-13,15-17H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide has a molecular weight of 477.65 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide is sourced from PubChem (CID 24591698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).