N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

C22H25N5O3S2 — CID 24671505

IUPACN-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C22H25N5O3S2/c1-16-8-9-20(17(2)12-16)27-22(23-24-25-27)31-14-21(28)26(13-18-6-4-3-5-7-18)19-10-11-32(29,30)15-19/h3-9,12,19H,10-11,13-15H2,1-2H3
InChIKeyVUFKSPAYJVSRAK-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.59
Rot. Bonds7

About N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 24671505) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID24671505
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC NameN-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C22H25N5O3S2/c1-16-8-9-20(17(2)12-16)27-22(23-24-25-27)31-14-21(28)26(13-18-6-4-3-5-7-18)19-10-11-32(29,30)15-19/h3-9,12,19H,10-11,13-15H2,1-2H3
InChIKeyVUFKSPAYJVSRAK-UHFFFAOYSA-N
XLogP2.59
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 41143927
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 8685906
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-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 55384851
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41184824
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7532777
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647056
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-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
CID 3648554
N-benzyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17430117
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 41014358

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 24671505) is N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1ccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is VUFKSPAYJVSRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-16-8-9-20(17(2)12-16)27-22(23-24-25-27)31-14-21(28)26(13-18-6-4-3-5-7-18)19-10-11-32(29,30)15-19/h3-9,12,19H,10-11,13-15H2,1-2H3.
What are the key properties of N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 471.61 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 24671505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).