4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile

C18H22N4S — CID 51075203

IUPAC4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C18H22N4S/c19-8-4-5-9-21-10-12-22(13-11-21)14-17-15-23-18(20-17)16-6-2-1-3-7-16/h1-3,6-7,15H,4-5,9-14H2
InChIKeyHRDXJXSSYBDHNB-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.23
Rot. Bonds6

About 4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile

4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile (PubChem CID 51075203) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile
PubChem CID51075203
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C18H22N4S/c19-8-4-5-9-21-10-12-22(13-11-21)14-17-15-23-18(20-17)16-6-2-1-3-7-16/h1-3,6-7,15H,4-5,9-14H2
InChIKeyHRDXJXSSYBDHNB-UHFFFAOYSA-N
XLogP3.23
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-4-[[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 60501855
4-[[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 90533496
4-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 22195641
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 22195276
2-(methylamino)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 120703470
2-(4-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]-1,3-thiazole
CID 22196990
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617
phenyl-[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 16605883
2-ethyl-5-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 30411659
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 6456473
3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119839413
3-phenyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 30463070

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile (CID 51075203) is 4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile is N#CCCCN1CCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile?
The InChIKey is HRDXJXSSYBDHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c19-8-4-5-9-21-10-12-22(13-11-21)14-17-15-23-18(20-17)16-6-2-1-3-7-16/h1-3,6-7,15H,4-5,9-14H2.
What are the key properties of 4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile?
4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile has a molecular weight of 326.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 51075203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).