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

C19H26N4O4S2 — CID 4044396

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2C(C)C)cc1
InChIInChI=1S/C19H26N4O4S2/c1-13(2)23-18(14-5-7-16(27-4)8-6-14)20-21-19(23)28-11-17(24)22(3)15-9-10-29(25,26)12-15/h5-8,13,15H,9-12H2,1-4H3
InChIKeyNNLKBANDYXQVKP-UHFFFAOYSA-N
MW438.58 g/mol
LogP2.27
Rot. Bonds7

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

N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 4044396) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID4044396
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2C(C)C)cc1
InChIInChI=1S/C19H26N4O4S2/c1-13(2)23-18(14-5-7-16(27-4)8-6-14)20-21-19(23)28-11-17(24)22(3)15-9-10-29(25,26)12-15/h5-8,13,15H,9-12H2,1-4H3
InChIKeyNNLKBANDYXQVKP-UHFFFAOYSA-N
XLogP2.27
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 4044396) is N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is COc1ccc(-c2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2C(C)C)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is NNLKBANDYXQVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S2/c1-13(2)23-18(14-5-7-16(27-4)8-6-14)20-21-19(23)28-11-17(24)22(3)15-9-10-29(25,26)12-15/h5-8,13,15H,9-12H2,1-4H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 438.58 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 4044396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).