2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile

C21H20ClN5OS — CID 141146207

IUPAC2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCN(CC2=CC=CCN2c2ncc(Cl)s2)CC1
InChIInChI=1S/C21H20ClN5OS/c22-19-14-24-21(29-19)27-8-4-3-6-17(27)15-25-9-11-26(12-10-25)20(28)18-7-2-1-5-16(18)13-23/h1-7,14H,8-12,15H2
InChIKeyNVPGLVZTXFPVRG-UHFFFAOYSA-N
MW425.95 g/mol
LogP3.39
Rot. Bonds4

About 2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile

2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 141146207) has the molecular formula C21H20ClN5OS and a molecular weight of 425.95 g/mol. Its IUPAC name is 2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile
PubChem CID141146207
Molecular FormulaC21H20ClN5OS
Molecular Weight425.95 g/mol
Exact Mass425.11
IUPAC Name2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCN(CC2=CC=CCN2c2ncc(Cl)s2)CC1
InChIInChI=1S/C21H20ClN5OS/c22-19-14-24-21(29-19)27-8-4-3-6-17(27)15-25-9-11-26(12-10-25)20(28)18-7-2-1-5-16(18)13-23/h1-7,14H,8-12,15H2
InChIKeyNVPGLVZTXFPVRG-UHFFFAOYSA-N
XLogP3.39
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile with MolForge

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Related Compounds

[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazin-1-yl]-(2,3-dichlorophenyl)methanone
CID 141146193
2-[4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carbonyl]benzonitrile
CID 129225915
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
CID 78774161
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329
2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile
CID 38045798
2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile
CID 134499870
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 27841515
2-[4-[[2,6-dichloro-3-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile;ethane
CID 142349195
2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 37129585
3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533017
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile (CID 141146207) is 2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile is N#Cc1ccccc1C(=O)N1CCN(CC2=CC=CCN2c2ncc(Cl)s2)CC1.
What is the InChIKey of 2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is NVPGLVZTXFPVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5OS/c22-19-14-24-21(29-19)27-8-4-3-6-17(27)15-25-9-11-26(12-10-25)20(28)18-7-2-1-5-16(18)13-23/h1-7,14H,8-12,15H2.
What are the key properties of 2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile?
2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 425.95 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(5-chloro-1,3-thiazol-2-yl)-2H-pyridin-6-yl]methyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 141146207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).