4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile

C17H19N5OS — CID 46636607

IUPAC4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESCCc1nnsc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H19N5OS/c1-2-15-16(24-20-19-15)17(23)22-9-7-21(8-10-22)12-14-5-3-13(11-18)4-6-14/h3-6H,2,7-10,12H2,1H3
InChIKeyUKKAJQOVJRTPEC-UHFFFAOYSA-N
MW341.44 g/mol
LogP1.93
Rot. Bonds4

About 4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 46636607) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID46636607
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESCCc1nnsc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H19N5OS/c1-2-15-16(24-20-19-15)17(23)22-9-7-21(8-10-22)12-14-5-3-13(11-18)4-6-14/h3-6H,2,7-10,12H2,1H3
InChIKeyUKKAJQOVJRTPEC-UHFFFAOYSA-N
XLogP1.93
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 43074850
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
(4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate
CID 8534679
4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 17405678
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 80660823
4-[[4-(5-propyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 56811280
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 51206243
4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile
CID 95589691
4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755791
4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 24543621
(4-benzylpiperazin-1-yl)-(4-phenylthiadiazol-5-yl)methanone
CID 100745674

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile (CID 46636607) is 4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile is CCc1nnsc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is UKKAJQOVJRTPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-2-15-16(24-20-19-15)17(23)22-9-7-21(8-10-22)12-14-5-3-13(11-18)4-6-14/h3-6H,2,7-10,12H2,1H3.
What are the key properties of 4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 341.44 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 46636607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).