N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C22H27N6OS+ — CID 8917116

IUPACN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C22H26N6OS/c1-16-7-6-8-17(2)21(16)28-22(24-25-26-28)30-15-20(29)23-19-11-12-27(14-19)13-18-9-4-3-5-10-18/h3-10,19H,11-15H2,1-2H3,(H,23,29)/p+1/t19-/m1/s1
InChIKeyPIBACCREIJGCHL-LJQANCHMSA-O
MW423.57 g/mol
LogP1.34
Rot. Bonds7

About N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8917116) has the molecular formula C22H27N6OS+ and a molecular weight of 423.57 g/mol. Its IUPAC name is N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8917116
Molecular FormulaC22H27N6OS+
Molecular Weight423.57 g/mol
Exact Mass423.20
IUPAC NameN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C22H26N6OS/c1-16-7-6-8-17(2)21(16)28-22(24-25-26-28)30-15-20(29)23-19-11-12-27(14-19)13-18-9-4-3-5-10-18/h3-10,19H,11-15H2,1-2H3,(H,23,29)/p+1/t19-/m1/s1
InChIKeyPIBACCREIJGCHL-LJQANCHMSA-O
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594426
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917117
N-(1-benzylpyrrolidin-3-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 17479895
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917123
N-(cyclopropylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8916842
N-[(1S)-1-cyclopropylethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917176
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11907546
N-cyclohexyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2986131
N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8684683
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 8771167
N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
CID 7354720

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 8917116) is N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cccc(C)c1-n1nnnc1SCC(=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1.
What is the InChIKey of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is PIBACCREIJGCHL-LJQANCHMSA-O. The full InChI is InChI=1S/C22H26N6OS/c1-16-7-6-8-17(2)21(16)28-22(24-25-26-28)30-15-20(29)23-19-11-12-27(14-19)13-18-9-4-3-5-10-18/h3-10,19H,11-15H2,1-2H3,(H,23,29)/p+1/t19-/m1/s1.
What are the key properties of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 423.57 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8917116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).