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

C21H27N3O4S2 — CID 24591766

IUPACN-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
SMILESCC(Sc1ncc(-c2ccccc2)n1CC1CCCO1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H27N3O4S2/c1-15(20(25)23-17-9-11-30(26,27)14-17)29-21-22-12-19(16-6-3-2-4-7-16)24(21)13-18-8-5-10-28-18/h2-4,6-7,12,15,17-18H,5,8-11,13-14H2,1H3,(H,23,25)
InChIKeyJSMOSJFTUWPLSG-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.51
Rot. Bonds7

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

N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide (PubChem CID 24591766) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
PubChem CID24591766
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
SMILESCC(Sc1ncc(-c2ccccc2)n1CC1CCCO1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H27N3O4S2/c1-15(20(25)23-17-9-11-30(26,27)14-17)29-21-22-12-19(16-6-3-2-4-7-16)24(21)13-18-8-5-10-28-18/h2-4,6-7,12,15,17-18H,5,8-11,13-14H2,1H3,(H,23,25)
InChIKeyJSMOSJFTUWPLSG-UHFFFAOYSA-N
XLogP2.51
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-methyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 30943083
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 24591682
(2R)-N-ethyl-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 40790828
(2R)-N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 40790824
(2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 1169968
N-cyclopropyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 24591748
(2R)-N-(3-fluorophenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 25417286
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 24591684
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 25356330
N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 24591698
ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 55486464
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide (CID 24591766) is N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide is CC(Sc1ncc(-c2ccccc2)n1CC1CCCO1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
The InChIKey is JSMOSJFTUWPLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-15(20(25)23-17-9-11-30(26,27)14-17)29-21-22-12-19(16-6-3-2-4-7-16)24(21)13-18-8-5-10-28-18/h2-4,6-7,12,15,17-18H,5,8-11,13-14H2,1H3,(H,23,25).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide has a molecular weight of 449.60 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 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]sulfanylpropanamide is sourced from PubChem (CID 24591766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).