N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide

C22H22IN3O3S — CID 126159413

IUPACN-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1cc(I)ccc1NC(=O)Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S
InChIInChI=1S/C22H22IN3O3S/c1-14-10-17(23)7-9-19(14)24-20(27)12-26-22(30)29-21(25-26)13-28-18-8-6-15-4-2-3-5-16(15)11-18/h6-11H,2-5,12-13H2,1H3,(H,24,27)
InChIKeyKXEHDBKSPVTNOH-UHFFFAOYSA-N
MW535.41 g/mol
LogP5.22
Rot. Bonds6

About N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide

N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 126159413) has the molecular formula C22H22IN3O3S and a molecular weight of 535.41 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide
PubChem CID126159413
Molecular FormulaC22H22IN3O3S
Molecular Weight535.41 g/mol
Exact Mass535.04
IUPAC NameN-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1cc(I)ccc1NC(=O)Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S
InChIInChI=1S/C22H22IN3O3S/c1-14-10-17(23)7-9-19(14)24-20(27)12-26-22(30)29-21(25-26)13-28-18-8-6-15-4-2-3-5-16(15)11-18/h6-11H,2-5,12-13H2,1H3,(H,24,27)
InChIKeyKXEHDBKSPVTNOH-UHFFFAOYSA-N
XLogP5.22
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.41
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide (CID 126159413) is N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide is Cc1cc(I)ccc1NC(=O)Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide?
The InChIKey is KXEHDBKSPVTNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN3O3S/c1-14-10-17(23)7-9-19(14)24-20(27)12-26-22(30)29-21(25-26)13-28-18-8-6-15-4-2-3-5-16(15)11-18/h6-11H,2-5,12-13H2,1H3,(H,24,27).
What are the key properties of N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide?
N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 535.41 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 126159413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).