[4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone

C17H23ClN6OS — CID 32778183

IUPAC[4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESCC(C)(C)n1nnn(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1=S
InChIInChI=1S/C17H23ClN6OS/c1-17(2,3)24-16(26)23(19-20-24)12-21-8-10-22(11-9-21)15(25)13-4-6-14(18)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyWXMIWPMOTNLDLH-UHFFFAOYSA-N
MW394.93 g/mol
LogP2.63
Rot. Bonds3

About [4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone

[4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 32778183) has the molecular formula C17H23ClN6OS and a molecular weight of 394.93 g/mol. Its IUPAC name is [4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
PubChem CID32778183
Molecular FormulaC17H23ClN6OS
Molecular Weight394.93 g/mol
Exact Mass394.13
IUPAC Name[4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESCC(C)(C)n1nnn(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1=S
InChIInChI=1S/C17H23ClN6OS/c1-17(2,3)24-16(26)23(19-20-24)12-21-8-10-22(11-9-21)15(25)13-4-6-14(18)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyWXMIWPMOTNLDLH-UHFFFAOYSA-N
XLogP2.63
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone
CID 55626921
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709754
(4-chlorophenyl)-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 35415655
2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methylpentan-1-one
CID 119704901
(4-chlorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073693
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
(2R)-2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279414
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 119747798
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
(4-aminophenyl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 18946357
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(3-methyltriazol-4-yl)ethanone
CID 138034028
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 71873173

Frequently Asked Questions

What is the IUPAC name of [4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone (CID 32778183) is [4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone is CC(C)(C)n1nnn(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1=S.
What is the InChIKey of [4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is WXMIWPMOTNLDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6OS/c1-17(2,3)24-16(26)23(19-20-24)12-21-8-10-22(11-9-21)15(25)13-4-6-14(18)7-5-13/h4-7H,8-12H2,1-3H3.
What are the key properties of [4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone?
[4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 394.93 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 32778183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).