2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

C18H24N6O2S — CID 8797789

IUPAC2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)NCCCN2CCCC2=O)c1C
InChIInChI=1S/C18H24N6O2S/c1-13-6-3-7-15(14(13)2)24-18(20-21-22-24)27-12-16(25)19-9-5-11-23-10-4-8-17(23)26/h3,6-7H,4-5,8-12H2,1-2H3,(H,19,25)
InChIKeyQJBNNVQRPDHEKF-UHFFFAOYSA-N
MW388.50 g/mol
LogP1.50
Rot. Bonds8

About 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 8797789) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
PubChem CID8797789
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)NCCCN2CCCC2=O)c1C
InChIInChI=1S/C18H24N6O2S/c1-13-6-3-7-15(14(13)2)24-18(20-21-22-24)27-12-16(25)19-9-5-11-23-10-4-8-17(23)26/h3,6-7H,4-5,8-12H2,1-2H3,(H,19,25)
InChIKeyQJBNNVQRPDHEKF-UHFFFAOYSA-N
XLogP1.50
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8797717
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 8799351
2-(2,5-dimethylphenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 35499280
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 26643443
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide
CID 8799350
N-(3-acetylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 9150724
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 17414298
N-(1-cyanocyclopentyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26643904
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide
CID 8799549
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8798833
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8799158
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 8797789) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is Cc1cccc(-n2nnnc2SCC(=O)NCCCN2CCCC2=O)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The InChIKey is QJBNNVQRPDHEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-13-6-3-7-15(14(13)2)24-18(20-21-22-24)27-12-16(25)19-9-5-11-23-10-4-8-17(23)26/h3,6-7H,4-5,8-12H2,1-2H3,(H,19,25).
What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 388.50 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 8797789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).