N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide

C21H24IN5O3S — CID 1267330

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(I)cc2)cc1OCC
InChIInChI=1S/C21H24IN5O3S/c1-3-29-18-10-5-15(13-19(18)30-4-2)11-12-23-20(28)14-31-21-24-25-26-27(21)17-8-6-16(22)7-9-17/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,23,28)
InChIKeyNMSJTLZMEJYNTJ-UHFFFAOYSA-N
MW553.43 g/mol
LogP3.52
Rot. Bonds11

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1267330) has the molecular formula C21H24IN5O3S and a molecular weight of 553.43 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1267330
Molecular FormulaC21H24IN5O3S
Molecular Weight553.43 g/mol
Exact Mass553.06
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(I)cc2)cc1OCC
InChIInChI=1S/C21H24IN5O3S/c1-3-29-18-10-5-15(13-19(18)30-4-2)11-12-23-20(28)14-31-21-24-25-26-27(21)17-8-6-16(22)7-9-17/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,23,28)
InChIKeyNMSJTLZMEJYNTJ-UHFFFAOYSA-N
XLogP3.52
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1262807
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175500
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16516527
N-(3-ethoxypropyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 17405895
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491314
N-[2-(2-methoxyphenoxy)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8682552
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516206
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 9360238
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7731000
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 3440656
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide (CID 1267330) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide is CCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(I)cc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is NMSJTLZMEJYNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN5O3S/c1-3-29-18-10-5-15(13-19(18)30-4-2)11-12-23-20(28)14-31-21-24-25-26-27(21)17-8-6-16(22)7-9-17/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,23,28).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 553.43 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1267330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).