N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N4O4S2 — CID 6599800

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N4O4S2/c1-3-24(17-10-12-31(27,28)14-17)19(26)13-30-21-23-22-20(18-9-11-29-15(18)2)25(21)16-7-5-4-6-8-16/h4-9,11,17H,3,10,12-14H2,1-2H3/t17-/m0/s1
InChIKeyCYZHMALMYAMXQY-KRWDZBQOSA-N
MW460.58 g/mol
LogP2.96
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6599800) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6599800
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N4O4S2/c1-3-24(17-10-12-31(27,28)14-17)19(26)13-30-21-23-22-20(18-9-11-29-15(18)2)25(21)16-7-5-4-6-8-16/h4-9,11,17H,3,10,12-14H2,1-2H3/t17-/m0/s1
InChIKeyCYZHMALMYAMXQY-KRWDZBQOSA-N
XLogP2.96
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3896424
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41184228
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4833343
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4815098
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6601522
N,N-bis[(2R)-butan-2-yl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9069345
N-methyl-N-(4-methylcyclohexyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40662943
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 40804821
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 41204652
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 41214566
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2452888
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4003906

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6599800) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(C(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CYZHMALMYAMXQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-3-24(17-10-12-31(27,28)14-17)19(26)13-30-21-23-22-20(18-9-11-29-15(18)2)25(21)16-7-5-4-6-8-16/h4-9,11,17H,3,10,12-14H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 460.58 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6599800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).