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

C22H26N6OS — CID 8917123

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)N[C@H]1CCN(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)/t19-/m0/s1
InChIKeyPIBACCREIJGCHL-IBGZPJMESA-N
MW422.56 g/mol
LogP2.76
Rot. Bonds7

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

N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8917123) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8917123
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)N[C@H]1CCN(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)/t19-/m0/s1
InChIKeyPIBACCREIJGCHL-IBGZPJMESA-N
XLogP2.76
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917116
N-(1-benzylpiperidin-4-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594554
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide
CID 24674910
N-(cyclopropylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8916842
N-(1-benzylpiperidin-4-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 9204401
N-(1-benzylpiperidin-4-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 26691346
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
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide
CID 24674917
1-(1-benzylpyrrolidin-3-yl)-3-(2,6-dimethylphenyl)urea
CID 23852464

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 8917123) is N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cccc(C)c1-n1nnnc1SCC(=O)N[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is PIBACCREIJGCHL-IBGZPJMESA-N. 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)/t19-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 422.56 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8917123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).