4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile

C22H21N5OS — CID 71583525

IUPAC4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile
SMILESCc1csc(C(=O)N2CCN(C(c3ccc(C#N)cc3)c3cccnc3)CC2)n1
InChIInChI=1S/C22H21N5OS/c1-16-15-29-21(25-16)22(28)27-11-9-26(10-12-27)20(19-3-2-8-24-14-19)18-6-4-17(13-23)5-7-18/h2-8,14-15,20H,9-12H2,1H3
InChIKeyZVHQUWZXRHUMNE-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.27
Rot. Bonds4

About 4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile

4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile (PubChem CID 71583525) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile
PubChem CID71583525
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile
SMILESCc1csc(C(=O)N2CCN(C(c3ccc(C#N)cc3)c3cccnc3)CC2)n1
InChIInChI=1S/C22H21N5OS/c1-16-15-29-21(25-16)22(28)27-11-9-26(10-12-27)20(19-3-2-8-24-14-19)18-6-4-17(13-23)5-7-18/h2-8,14-15,20H,9-12H2,1H3
InChIKeyZVHQUWZXRHUMNE-UHFFFAOYSA-N
XLogP3.27
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N4-benzyl-2-(3-pyridyl)-1,3-thiazole-4-carboxamide
CID 2824333
N,N-diethyl-4-[pyridin-2-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 57402288
1-(2-pyridinylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide
CID 24791083
[4-(2-Benzhydrylsulfanyl-acetyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10321839
4-[2-[4-(6-fluoro-3-pyridyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71504048
4-[2-[4-(5-fluoro-3-pyridyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71504049
4-[2-[4-(2-fluoro-3-pyridyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71504433
4-[2-[6-methyl-2-oxo-4-[6-(trifluoromethyl)-3-pyridyl]-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 86574200
1-[3-(2-Methyl-3-pyridinyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 118196917
1-[3-Fluoro-5-(2-methyl-3-pyridinyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122653979
1-[4-Fluoro-3-(2-methyl-3-pyridinyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122654040
1-[3-(3-Methyl-2-pyridinyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122659523

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile?
The IUPAC name of 4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile (CID 71583525) is 4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile is Cc1csc(C(=O)N2CCN(C(c3ccc(C#N)cc3)c3cccnc3)CC2)n1.
What is the InChIKey of 4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile?
The InChIKey is ZVHQUWZXRHUMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-16-15-29-21(25-16)22(28)27-11-9-26(10-12-27)20(19-3-2-8-24-14-19)18-6-4-17(13-23)5-7-18/h2-8,14-15,20H,9-12H2,1H3.
What are the key properties of 4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile?
4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile has a molecular weight of 403.51 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile is sourced from PubChem (CID 71583525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).