2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide

C22H27N6OS+ — CID 8799549

IUPAC2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)c1C
InChIInChI=1S/C22H26N6OS/c1-16-6-5-7-20(17(16)2)28-22(24-25-26-28)30-15-21(29)23-19-10-8-18(9-11-19)14-27-12-3-4-13-27/h5-11H,3-4,12-15H2,1-2H3,(H,23,29)/p+1
InChIKeyVZDXXTORHDESKQ-UHFFFAOYSA-O
MW423.57 g/mol
LogP2.19
Rot. Bonds7

About 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide (PubChem CID 8799549) has the molecular formula C22H27N6OS+ and a molecular weight of 423.57 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide
PubChem CID8799549
Molecular FormulaC22H27N6OS+
Molecular Weight423.57 g/mol
Exact Mass423.20
IUPAC Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)c1C
InChIInChI=1S/C22H26N6OS/c1-16-6-5-7-20(17(16)2)28-22(24-25-26-28)30-15-21(29)23-19-10-8-18(9-11-19)14-27-12-3-4-13-27/h5-11H,3-4,12-15H2,1-2H3,(H,23,29)/p+1
InChIKeyVZDXXTORHDESKQ-UHFFFAOYSA-O
XLogP2.19
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 26643443
N-(3-acetylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 9150724
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 26644049
N-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 8686229
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8797717
N-(3,5-dimethylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5137050
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide
CID 8883320
N-(1-cyanocyclopentyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26643904
N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26644104
N-(4-hydroxy-3-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5234701
N-(4-acetylphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7660835
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide
CID 8799350

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide (CID 8799549) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide is Cc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide?
The InChIKey is VZDXXTORHDESKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N6OS/c1-16-6-5-7-20(17(16)2)28-22(24-25-26-28)30-15-21(29)23-19-10-8-18(9-11-19)14-27-12-3-4-13-27/h5-11H,3-4,12-15H2,1-2H3,(H,23,29)/p+1.
What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide?
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide has a molecular weight of 423.57 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 8799549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).