2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

C22H25N7O3S — CID 43055828

IUPAC2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SC(C)C(=O)NCC(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C22H25N7O3S/c1-13-7-5-8-14(2)20(13)25-19(31)12-23-21(32)15(3)33-22-26-27-28-29(22)18-10-6-9-17(11-18)24-16(4)30/h5-11,15H,12H2,1-4H3,(H,23,32)(H,24,30)(H,25,31)
InChIKeyFPRLYBCQNMXGGW-UHFFFAOYSA-N
MW467.56 g/mol
LogP2.47
Rot. Bonds8

About 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (PubChem CID 43055828) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
PubChem CID43055828
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC Name2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SC(C)C(=O)NCC(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C22H25N7O3S/c1-13-7-5-8-14(2)20(13)25-19(31)12-23-21(32)15(3)33-22-26-27-28-29(22)18-10-6-9-17(11-18)24-16(4)30/h5-11,15H,12H2,1-4H3,(H,23,32)(H,24,30)(H,25,31)
InChIKeyFPRLYBCQNMXGGW-UHFFFAOYSA-N
XLogP2.47
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-tert-butylpropanamide
CID 46572655
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 55571388
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 46572602
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 46572745
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide
CID 46572532
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 46572473
N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
CID 55571400
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7660959
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
N-(3-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 46619617
N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
CID 46572780
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7802002

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The IUPAC name of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (CID 43055828) is 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is CC(=O)Nc1cccc(-n2nnnc2SC(C)C(=O)NCC(=O)Nc2c(C)cccc2C)c1.
What is the InChIKey of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The InChIKey is FPRLYBCQNMXGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-13-7-5-8-14(2)20(13)25-19(31)12-23-21(32)15(3)33-22-26-27-28-29(22)18-10-6-9-17(11-18)24-16(4)30/h5-11,15H,12H2,1-4H3,(H,23,32)(H,24,30)(H,25,31).
What are the key properties of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide has a molecular weight of 467.56 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 43055828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).