N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H24N4O4S2 — CID 41134247

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n2C(C)C)cc1
InChIInChI=1S/C18H24N4O4S2/c1-12(2)22-17(13-4-6-15(26-3)7-5-13)20-21-18(22)27-10-16(23)19-14-8-9-28(24,25)11-14/h4-7,12,14H,8-11H2,1-3H3,(H,19,23)/t14-/m0/s1
InChIKeyYNSMRRGMZCSHHE-AWEZNQCLSA-N
MW424.55 g/mol
LogP1.93
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41134247) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41134247
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n2C(C)C)cc1
InChIInChI=1S/C18H24N4O4S2/c1-12(2)22-17(13-4-6-15(26-3)7-5-13)20-21-18(22)27-10-16(23)19-14-8-9-28(24,25)11-14/h4-7,12,14H,8-11H2,1-3H3,(H,19,23)/t14-/m0/s1
InChIKeyYNSMRRGMZCSHHE-AWEZNQCLSA-N
XLogP1.93
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cycloheptyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7278102
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41001479
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2599271
N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2490819
1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17440217
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3623539
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7458973
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 41100949
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7191989
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41152824
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2599448

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41134247) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n2C(C)C)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YNSMRRGMZCSHHE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-12(2)22-17(13-4-6-15(26-3)7-5-13)20-21-18(22)27-10-16(23)19-14-8-9-28(24,25)11-14/h4-7,12,14H,8-11H2,1-3H3,(H,19,23)/t14-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 424.55 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41134247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).