2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

C15H19N5O4S2 — CID 16539048

IUPAC2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NC2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H19N5O4S2/c1-15(7-8-26(22,23)10-15)16-13(21)9-25-14-17-18-19-20(14)11-3-5-12(24-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,16,21)
InChIKeyFDXBXBKJRQXKKM-UHFFFAOYSA-N
MW397.48 g/mol
LogP0.46
Rot. Bonds6

About 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 16539048) has the molecular formula C15H19N5O4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
PubChem CID16539048
Molecular FormulaC15H19N5O4S2
Molecular Weight397.48 g/mol
Exact Mass397.09
IUPAC Name2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NC2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H19N5O4S2/c1-15(7-8-26(22,23)10-15)16-13(21)9-25-14-17-18-19-20(14)11-3-5-12(24-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,16,21)
InChIKeyFDXBXBKJRQXKKM-UHFFFAOYSA-N
XLogP0.46
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8804359
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16538734
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7870003
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 4814756
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1455233
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2696351
N-(benzylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2617756
N-(3,4-dibromophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3938077
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 718204
N-(3-chloro-4-fluorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2596083
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4680043
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 9373371

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 16539048) is 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is COc1ccc(-n2nnnc2SCC(=O)NC2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is FDXBXBKJRQXKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S2/c1-15(7-8-26(22,23)10-15)16-13(21)9-25-14-17-18-19-20(14)11-3-5-12(24-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,16,21).
What are the key properties of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 397.48 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 16539048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).