[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone

C17H22N6O3S — CID 95390918

IUPAC[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone
SMILESCc1nnnn1-c1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C17H22N6O3S/c1-13-18-19-20-23(13)15-4-2-14(3-5-15)17(24)22-9-7-21(8-10-22)16-6-11-27(25,26)12-16/h2-5,16H,6-12H2,1H3/t16-/m0/s1
InChIKeyOFBHEDZGUZDYPA-INIZCTEOSA-N
MW390.47 g/mol
LogP-0.08
Rot. Bonds3

About [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone

[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone (PubChem CID 95390918) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone
PubChem CID95390918
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone
SMILESCc1nnnn1-c1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C17H22N6O3S/c1-13-18-19-20-23(13)15-4-2-14(3-5-15)17(24)22-9-7-21(8-10-22)16-6-11-27(25,26)12-16/h2-5,16H,6-12H2,1H3/t16-/m0/s1
InChIKeyOFBHEDZGUZDYPA-INIZCTEOSA-N
XLogP-0.08
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone
CID 47719992
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 56827963
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(furan-3-yl)methanone
CID 47126271
4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid
CID 52983630
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 40804918
1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30282295
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 70752368
(2,5-dimethylpyrazol-3-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 56797413
(2,5-dimethylpyrazol-3-yl)-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 95578555
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 31909611
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 55385020
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
CID 51935043

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone?
The IUPAC name of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone (CID 95390918) is [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone is Cc1nnnn1-c1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone?
The InChIKey is OFBHEDZGUZDYPA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-13-18-19-20-23(13)15-4-2-14(3-5-15)17(24)22-9-7-21(8-10-22)16-6-11-27(25,26)12-16/h2-5,16H,6-12H2,1H3/t16-/m0/s1.
What are the key properties of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone?
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone has a molecular weight of 390.47 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 95390918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).