N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide

C25H27ClN4O3S — CID 24591710

IUPACN-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C25H27ClN4O3S/c1-29(16-23(31)28-21-12-6-5-11-20(21)26)24(32)17-34-25-27-14-22(18-8-3-2-4-9-18)30(25)15-19-10-7-13-33-19/h2-6,8-9,11-12,14,19H,7,10,13,15-17H2,1H3,(H,28,31)
InChIKeyIFTSNQGOIHIHHK-UHFFFAOYSA-N
MW499.04 g/mol
LogP4.57
Rot. Bonds9

About N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide

N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide (PubChem CID 24591710) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide
PubChem CID24591710
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC NameN-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C25H27ClN4O3S/c1-29(16-23(31)28-21-12-6-5-11-20(21)26)24(32)17-34-25-27-14-22(18-8-3-2-4-9-18)30(25)15-19-10-7-13-33-19/h2-6,8-9,11-12,14,19H,7,10,13,15-17H2,1H3,(H,28,31)
InChIKeyIFTSNQGOIHIHHK-UHFFFAOYSA-N
XLogP4.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.57
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-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 24591737
N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 46688541
N-(2-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 3168723
N-(2-methoxyphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169936
N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 46688500
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
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
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
N-(4-acetylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169947
ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate
CID 3168738
N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 46688536
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide (CID 24591710) is N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1.
What is the InChIKey of N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide?
The InChIKey is IFTSNQGOIHIHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-29(16-23(31)28-21-12-6-5-11-20(21)26)24(32)17-34-25-27-14-22(18-8-3-2-4-9-18)30(25)15-19-10-7-13-33-19/h2-6,8-9,11-12,14,19H,7,10,13,15-17H2,1H3,(H,28,31).
What are the key properties of N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide?
N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide has a molecular weight of 499.04 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide is sourced from PubChem (CID 24591710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).