2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide

C17H23N5O3S2 — CID 9440891

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
SMILESCCCN(C(=O)CSc1nnnn1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N5O3S2/c1-2-9-21(15-8-10-27(24,25)13-15)16(23)12-26-17-18-19-20-22(17)11-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3/t15-/m0/s1
InChIKeyBEYCFEKARXHBCN-HNNXBMFYSA-N
MW409.54 g/mol
LogP1.24
Rot. Bonds8

About 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide

2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide (PubChem CID 9440891) has the molecular formula C17H23N5O3S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
PubChem CID9440891
Molecular FormulaC17H23N5O3S2
Molecular Weight409.54 g/mol
Exact Mass409.12
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
SMILESCCCN(C(=O)CSc1nnnn1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N5O3S2/c1-2-9-21(15-8-10-27(24,25)13-15)16(23)12-26-17-18-19-20-22(17)11-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3/t15-/m0/s1
InChIKeyBEYCFEKARXHBCN-HNNXBMFYSA-N
XLogP1.24
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7895560
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 8787283
N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 17435372
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039
N-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9291786
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 41143927
N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24671505
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7532777
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41166002
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
CID 3648554
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41117875
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4003906

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide (CID 9440891) is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide is CCCN(C(=O)CSc1nnnn1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The InChIKey is BEYCFEKARXHBCN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N5O3S2/c1-2-9-21(15-8-10-27(24,25)13-15)16(23)12-26-17-18-19-20-22(17)11-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3/t15-/m0/s1.
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide has a molecular weight of 409.54 g/mol, XLogP of 1.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide is sourced from PubChem (CID 9440891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).