2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide

C21H24N6O2S — CID 55571388

IUPAC2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SCC(=O)Nc2c(C)cccc2C(C)C)c1
InChIInChI=1S/C21H24N6O2S/c1-13(2)18-10-5-7-14(3)20(18)23-19(29)12-30-21-24-25-26-27(21)17-9-6-8-16(11-17)22-15(4)28/h5-11,13H,12H2,1-4H3,(H,22,28)(H,23,29)
InChIKeyDDQNBVAOKALGIU-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.78
Rot. Bonds7

About 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide

2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide (PubChem CID 55571388) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide
PubChem CID55571388
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SCC(=O)Nc2c(C)cccc2C(C)C)c1
InChIInChI=1S/C21H24N6O2S/c1-13(2)18-10-5-7-14(3)20(18)23-19(29)12-30-21-24-25-26-27(21)17-9-6-8-16(11-17)22-15(4)28/h5-11,13H,12H2,1-4H3,(H,22,28)(H,23,29)
InChIKeyDDQNBVAOKALGIU-UHFFFAOYSA-N
XLogP3.78
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2419707
N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 17325014
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 43055828
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16535769
N-[3-[5-(3-methylbutylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 38842731
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide
CID 55572394
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 1455252
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 46572572
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
N-(3-acetamidophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108954586
N-(2,6-dimethylphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449734
N-(3-chlorophenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648706

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide (CID 55571388) is 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide is CC(=O)Nc1cccc(-n2nnnc2SCC(=O)Nc2c(C)cccc2C(C)C)c1.
What is the InChIKey of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The InChIKey is DDQNBVAOKALGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-13(2)18-10-5-7-14(3)20(18)23-19(29)12-30-21-24-25-26-27(21)17-9-6-8-16(11-17)22-15(4)28/h5-11,13H,12H2,1-4H3,(H,22,28)(H,23,29).
What are the key properties of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 424.53 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 55571388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).