2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C17H23N5O3S2 — CID 7532777

IUPAC2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnnn1-c1c(C)cccc1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N5O3S2/c1-4-21(14-8-9-27(24,25)11-14)15(23)10-26-17-18-19-20-22(17)16-12(2)6-5-7-13(16)3/h5-7,14H,4,8-11H2,1-3H3/t14-/m1/s1
InChIKeyPOIZDUVIHCTPFT-CQSZACIVSA-N
MW409.54 g/mol
LogP1.41
Rot. Bonds6

About 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 7532777) has the molecular formula C17H23N5O3S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID7532777
Molecular FormulaC17H23N5O3S2
Molecular Weight409.54 g/mol
Exact Mass409.12
IUPAC Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnnn1-c1c(C)cccc1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N5O3S2/c1-4-21(14-8-9-27(24,25)11-14)15(23)10-26-17-18-19-20-22(17)16-12(2)6-5-7-13(16)3/h5-7,14H,4,8-11H2,1-3H3/t14-/m1/s1
InChIKeyPOIZDUVIHCTPFT-CQSZACIVSA-N
XLogP1.41
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
CID 3648554
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 8685906
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-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646809
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 41290713
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647056
N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24671505
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2452888
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7695804
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 43031744
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6601522
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9379466

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 7532777) is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)CSc1nnnn1-c1c(C)cccc1C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is POIZDUVIHCTPFT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N5O3S2/c1-4-21(14-8-9-27(24,25)11-14)15(23)10-26-17-18-19-20-22(17)16-12(2)6-5-7-13(16)3/h5-7,14H,4,8-11H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 409.54 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 7532777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).