2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide

C17H23N7O3S — CID 46572532

IUPAC2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SC(C)C(=O)NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C17H23N7O3S/c1-10(14(26)19-15(27)20-17(3,4)5)28-16-21-22-23-24(16)13-8-6-7-12(9-13)18-11(2)25/h6-10H,1-5H3,(H,18,25)(H2,19,20,26,27)
InChIKeyQWHNJZAAIRCVOP-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.73
Rot. Bonds5

About 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide

2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide (PubChem CID 46572532) has the molecular formula C17H23N7O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide
PubChem CID46572532
Molecular FormulaC17H23N7O3S
Molecular Weight405.48 g/mol
Exact Mass405.16
IUPAC Name2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SC(C)C(=O)NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C17H23N7O3S/c1-10(14(26)19-15(27)20-17(3,4)5)28-16-21-22-23-24(16)13-8-6-7-12(9-13)18-11(2)25/h6-10H,1-5H3,(H,18,25)(H2,19,20,26,27)
InChIKeyQWHNJZAAIRCVOP-UHFFFAOYSA-N
XLogP1.73
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.73
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
(2S)-N-(tert-butylcarbamoyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382921
(2R)-N-(tert-butylcarbamoyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382922
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 46572745
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 46572602
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 46572473
N-tert-butyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51233862
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 43055828
N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
CID 55571400
N-(3-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 46619617
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7802002
N-[3-[5-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 42950314

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide?
The IUPAC name of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide (CID 46572532) is 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide.
What is the SMILES notation for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide?
The canonical SMILES for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide is CC(=O)Nc1cccc(-n2nnnc2SC(C)C(=O)NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide?
The InChIKey is QWHNJZAAIRCVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3S/c1-10(14(26)19-15(27)20-17(3,4)5)28-16-21-22-23-24(16)13-8-6-7-12(9-13)18-11(2)25/h6-10H,1-5H3,(H,18,25)(H2,19,20,26,27).
What are the key properties of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide?
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide has a molecular weight of 405.48 g/mol, XLogP of 1.73, 5 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-(tert-butylcarbamoyl)propanamide is sourced from PubChem (CID 46572532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).