N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C15H21N6OS+ — CID 8594426

IUPACN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C15H20N6OS/c1-20-15(17-18-19-20)23-11-14(22)16-13-7-8-21(10-13)9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,22)/p+1/t13-/m0/s1
InChIKeyGNCTZDLGWBOZKW-ZDUSSCGKSA-O
MW333.44 g/mol
LogP-0.72
Rot. Bonds6

About N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 8594426) has the molecular formula C15H21N6OS+ and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID8594426
Molecular FormulaC15H21N6OS+
Molecular Weight333.44 g/mol
Exact Mass333.15
IUPAC NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C15H20N6OS/c1-20-15(17-18-19-20)23-11-14(22)16-13-7-8-21(10-13)9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,22)/p+1/t13-/m0/s1
InChIKeyGNCTZDLGWBOZKW-ZDUSSCGKSA-O
XLogP-0.72
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
CID 8594524
2-(1-methyltetrazol-5-yl)sulfanyl-N-(4-pyrimidin-2-yloxycyclohexyl)acetamide
CID 90633186
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595650
ethyl 1-[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772973
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide
CID 8597268
N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8684683
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 9488622
N-(1-benzylpiperidin-4-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 9204401

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 8594426) is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is GNCTZDLGWBOZKW-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H20N6OS/c1-20-15(17-18-19-20)23-11-14(22)16-13-7-8-21(10-13)9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,22)/p+1/t13-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 333.44 g/mol, XLogP of -0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 8594426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).