N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C13H14IN3O2S2 — CID 55988505

IUPACN-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCC(C)Oc1nnc(SCC(=O)Nc2cccc(I)c2)s1
InChIInChI=1S/C13H14IN3O2S2/c1-8(2)19-12-16-17-13(21-12)20-7-11(18)15-10-5-3-4-9(14)6-10/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKeyAOXXAQGPLVBXMV-UHFFFAOYSA-N
MW435.31 g/mol
LogP3.66
Rot. Bonds6

About N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 55988505) has the molecular formula C13H14IN3O2S2 and a molecular weight of 435.31 g/mol. Its IUPAC name is N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID55988505
Molecular FormulaC13H14IN3O2S2
Molecular Weight435.31 g/mol
Exact Mass434.96
IUPAC NameN-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCC(C)Oc1nnc(SCC(=O)Nc2cccc(I)c2)s1
InChIInChI=1S/C13H14IN3O2S2/c1-8(2)19-12-16-17-13(21-12)20-7-11(18)15-10-5-3-4-9(14)6-10/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKeyAOXXAQGPLVBXMV-UHFFFAOYSA-N
XLogP3.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylsulfanylphenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55988510
N-(3,3-diphenylpropyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 60561112
N-(3-methoxyphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501806
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 2660669
N-(3-iodophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2535856
3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
CID 47460861
N-[1-(4-fluorophenyl)ethyl]-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55989818
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55989687
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 51141795
N-(3-cyanophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507447
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 137144407

Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 55988505) is N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CC(C)Oc1nnc(SCC(=O)Nc2cccc(I)c2)s1.
What is the InChIKey of N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is AOXXAQGPLVBXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O2S2/c1-8(2)19-12-16-17-13(21-12)20-7-11(18)15-10-5-3-4-9(14)6-10/h3-6,8H,7H2,1-2H3,(H,15,18).
What are the key properties of N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 435.31 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 55988505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).