N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C18H25N5O4S2 — CID 16536082

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCCCN(C(=O)CSc1nnnn1-c1ccccc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N5O4S2/c1-3-4-10-22(14-9-11-29(25,26)13-14)17(24)12-28-18-19-20-21-23(18)15-7-5-6-8-16(15)27-2/h5-8,14H,3-4,9-13H2,1-2H3
InChIKeySVOIMOVROMNQGK-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.58
Rot. Bonds9

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 16536082) has the molecular formula C18H25N5O4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID16536082
Molecular FormulaC18H25N5O4S2
Molecular Weight439.56 g/mol
Exact Mass439.13
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCCCN(C(=O)CSc1nnnn1-c1ccccc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N5O4S2/c1-3-4-10-22(14-9-11-29(25,26)13-14)17(24)12-28-18-19-20-21-23(18)15-7-5-6-8-16(15)27-2/h5-8,14H,3-4,9-13H2,1-2H3
InChIKeySVOIMOVROMNQGK-UHFFFAOYSA-N
XLogP1.58
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 16536082) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is CCCCN(C(=O)CSc1nnnn1-c1ccccc1OC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is SVOIMOVROMNQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S2/c1-3-4-10-22(14-9-11-29(25,26)13-14)17(24)12-28-18-19-20-21-23(18)15-7-5-6-8-16(15)27-2/h5-8,14H,3-4,9-13H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 439.56 g/mol, XLogP of 1.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 16536082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).