1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide

C13H15N5O3S — CID 119071240

IUPAC1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide
SMILESO=C(NCc1nnnn1-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15N5O3S/c19-13(10-6-7-22(20,21)9-10)14-8-12-15-16-17-18(12)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,19)
InChIKeyVLXCLYUSSIRKIA-UHFFFAOYSA-N
MW321.36 g/mol
LogP-0.29
Rot. Bonds4

About 1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide

1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide (PubChem CID 119071240) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide
PubChem CID119071240
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide
SMILESO=C(NCc1nnnn1-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15N5O3S/c19-13(10-6-7-22(20,21)9-10)14-8-12-15-16-17-18(12)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,19)
InChIKeyVLXCLYUSSIRKIA-UHFFFAOYSA-N
XLogP-0.29
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-N-[(1-phenyltetrazol-5-yl)methyl]piperidine-1,3-dicarboxamide
CID 97126070
2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-phenyltetrazol-5-yl)methyl]acetamide
CID 99974098
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
1,1-dicyclopropyl-N-[(1-phenyltetrazol-5-yl)methyl]methanamine
CID 60714049
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
CID 95254525
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(1-phenyltetrazol-5-yl)methyl]amino]acetamide
CID 47010898
N-(1,1-dioxothiolan-3-yl)-1-phenyltetrazol-5-amine
CID 43078771
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377
2-[(1-phenyltetrazol-5-yl)methylamino]propanoic acid
CID 43467064
(3R)-6-methoxy-N-[(1-phenyltetrazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 99978340
6-methoxy-N-[(1-phenyltetrazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86285836
(3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40776522

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide (CID 119071240) is 1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide is O=C(NCc1nnnn1-c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide?
The InChIKey is VLXCLYUSSIRKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c19-13(10-6-7-22(20,21)9-10)14-8-12-15-16-17-18(12)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,19).
What are the key properties of 1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide?
1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide has a molecular weight of 321.36 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(1-phenyltetrazol-5-yl)methyl]thiolane-3-carboxamide is sourced from PubChem (CID 119071240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).