N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide

C18H25N5O3S2 — CID 8685906

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N5O3S2/c1-13(2)10-22(15-8-9-28(25,26)12-15)17(24)11-27-18-19-20-21-23(18)16-7-5-4-6-14(16)3/h4-7,13,15H,8-12H2,1-3H3/t15-/m0/s1
InChIKeyAVQPJGQDZVFRLD-HNNXBMFYSA-N
MW423.56 g/mol
LogP1.73
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide (PubChem CID 8685906) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
PubChem CID8685906
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N5O3S2/c1-13(2)10-22(15-8-9-28(25,26)12-15)17(24)11-27-18-19-20-21-23(18)16-7-5-4-6-14(16)3/h4-7,13,15H,8-12H2,1-3H3/t15-/m0/s1
InChIKeyAVQPJGQDZVFRLD-HNNXBMFYSA-N
XLogP1.73
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide 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-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647056
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646809
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8686003
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 6600716
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7532777
N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24671505
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558374
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
CID 3648554
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 41290713
N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 4535681
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26478144
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 41081842

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide (CID 8685906) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide is Cc1ccccc1-n1nnnc1SCC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The InChIKey is AVQPJGQDZVFRLD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-13(2)10-22(15-8-9-28(25,26)12-15)17(24)11-27-18-19-20-21-23(18)16-7-5-4-6-14(16)3/h4-7,13,15H,8-12H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide has a molecular weight of 423.56 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 8685906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).