N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide

C21H24N6O3S — CID 1172288

IUPACN-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide
SMILESCCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc(C)c(NC(=O)CC)c2)cc1
InChIInChI=1S/C21H24N6O3S/c1-4-19(28)23-18-12-15(7-6-14(18)3)22-20(29)13-31-21-24-25-26-27(21)16-8-10-17(11-9-16)30-5-2/h6-12H,4-5,13H2,1-3H3,(H,22,29)(H,23,28)
InChIKeyGPOIAJGVDGTBNV-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.45
Rot. Bonds9

About N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide

N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide (PubChem CID 1172288) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide
PubChem CID1172288
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC NameN-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide
SMILESCCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc(C)c(NC(=O)CC)c2)cc1
InChIInChI=1S/C21H24N6O3S/c1-4-19(28)23-18-12-15(7-6-14(18)3)22-20(29)13-31-21-24-25-26-27(21)16-8-10-17(11-9-16)30-5-2/h6-12H,4-5,13H2,1-3H3,(H,22,29)(H,23,28)
InChIKeyGPOIAJGVDGTBNV-UHFFFAOYSA-N
XLogP3.45
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 7455377
4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 16649170
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
N-[4-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
CID 43811703
N-[3-[[2-(4-ethoxyphenoxy)acetyl]amino]-4-methylphenyl]propanamide
CID 46487344
N-[3-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
CID 1175654
N-(3-chloro-4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2595811
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1455233
N-(3,4-dibromophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3938077
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 9360298
N-(2,5-diethoxyphenyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175567
2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1175482

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide?
The IUPAC name of N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide (CID 1172288) is N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide.
What is the SMILES notation for N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide?
The canonical SMILES for N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide is CCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc(C)c(NC(=O)CC)c2)cc1.
What is the InChIKey of N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide?
The InChIKey is GPOIAJGVDGTBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-4-19(28)23-18-12-15(7-6-14(18)3)22-20(29)13-31-21-24-25-26-27(21)16-8-10-17(11-9-16)30-5-2/h6-12H,4-5,13H2,1-3H3,(H,22,29)(H,23,28).
What are the key properties of N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide?
N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide has a molecular weight of 440.53 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide is sourced from PubChem (CID 1172288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).