2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide

C23H28N4O4S2 — CID 41167405

IUPAC2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
SMILESCOc1ccc2cc(CN(C)C(=O)CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)n3C)ccc2c1
InChIInChI=1S/C23H28N4O4S2/c1-26(13-16-4-5-19-12-20(31-3)7-6-18(19)10-16)22(28)14-32-23-25-24-21(27(23)2)11-17-8-9-33(29,30)15-17/h4-7,10,12,17H,8-9,11,13-15H2,1-3H3/t17-/m0/s1
InChIKeyVXEMGFCBRICLEZ-KRWDZBQOSA-N
MW488.64 g/mol
LogP2.70
Rot. Bonds8

About 2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide

2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide (PubChem CID 41167405) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
PubChem CID41167405
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Name2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
SMILESCOc1ccc2cc(CN(C)C(=O)CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)n3C)ccc2c1
InChIInChI=1S/C23H28N4O4S2/c1-26(13-16-4-5-19-12-20(31-3)7-6-18(19)10-16)22(28)14-32-23-25-24-21(27(23)2)11-17-8-9-33(29,30)15-17/h4-7,10,12,17H,8-9,11,13-15H2,1-3H3/t17-/m0/s1
InChIKeyVXEMGFCBRICLEZ-KRWDZBQOSA-N
XLogP2.70
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide with MolForge

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Related Compounds

N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9379742
1-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 9379706
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 30653889
3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 51237041
(2R)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 41137914
N-[(6-methoxynaphthalen-2-yl)methyl]-2-(3-methoxyphenyl)sulfanyl-N-methylacetamide
CID 35041609
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine
CID 9379709
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7813008
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379717
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379716
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379718
3-[[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 78677976

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide (CID 41167405) is 2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide is COc1ccc2cc(CN(C)C(=O)CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)n3C)ccc2c1.
What is the InChIKey of 2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide?
The InChIKey is VXEMGFCBRICLEZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-26(13-16-4-5-19-12-20(31-3)7-6-18(19)10-16)22(28)14-32-23-25-24-21(27(23)2)11-17-8-9-33(29,30)15-17/h4-7,10,12,17H,8-9,11,13-15H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide?
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide has a molecular weight of 488.64 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 41167405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).