2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

C17H22N4O3S2 — CID 9471486

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CS[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N4O3S2/c1-13(14-3-5-15(6-4-14)21-12-18-11-19-21)20(2)17(22)9-25-16-7-8-26(23,24)10-16/h3-6,11-13,16H,7-10H2,1-2H3/t13-,16+/m1/s1
InChIKeyAIJCXDNYWMLPSB-CJNGLKHVSA-N
MW394.52 g/mol
LogP1.71
Rot. Bonds6

About 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (PubChem CID 9471486) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
PubChem CID9471486
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CS[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N4O3S2/c1-13(14-3-5-15(6-4-14)21-12-18-11-19-21)20(2)17(22)9-25-16-7-8-26(23,24)10-16/h3-6,11-13,16H,7-10H2,1-2H3/t13-,16+/m1/s1
InChIKeyAIJCXDNYWMLPSB-CJNGLKHVSA-N
XLogP1.71
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopentyl-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808650
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
2-[cyclopropyl(ethyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 97099231
2-cyclohexyloxy-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 87000736
N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclobutanecarboxamide
CID 8820417
N-methyl-2-thiophen-2-ylsulfanyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 30898329
2-(2-chlorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471057
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 55469447
N-methyl-4-oxo-4-phenyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9471078
N-methyl-2-(4-propan-2-ylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471354
3-(4-fluorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 9471332
4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 94174421

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (CID 9471486) is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CS[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The InChIKey is AIJCXDNYWMLPSB-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-13(14-3-5-15(6-4-14)21-12-18-11-19-21)20(2)17(22)9-25-16-7-8-26(23,24)10-16/h3-6,11-13,16H,7-10H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide has a molecular weight of 394.52 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 9471486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).