[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone

C35H28ClN3OS — CID 4658164

IUPAC[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone
SMILESCc1ccc(-c2sc(C3CCN(C(=O)c4cncc(C#Cc5ccccc5)c4)CC3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H28ClN3OS/c1-24-7-11-28(12-8-24)33-32(27-13-15-31(36)16-14-27)38-34(41-33)29-17-19-39(20-18-29)35(40)30-21-26(22-37-23-30)10-9-25-5-3-2-4-6-25/h2-8,11-16,21-23,29H,17-20H2,1H3
InChIKeyBLGDJAZSMKUYDR-UHFFFAOYSA-N
MW574.15 g/mol
LogP8.25
Rot. Bonds4

About [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone

[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone (PubChem CID 4658164) has the molecular formula C35H28ClN3OS and a molecular weight of 574.15 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone
PubChem CID4658164
Molecular FormulaC35H28ClN3OS
Molecular Weight574.15 g/mol
Exact Mass573.16
IUPAC Name[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone
SMILESCc1ccc(-c2sc(C3CCN(C(=O)c4cncc(C#Cc5ccccc5)c4)CC3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H28ClN3OS/c1-24-7-11-28(12-8-24)33-32(27-13-15-31(36)16-14-27)38-34(41-33)29-17-19-39(20-18-29)35(40)30-21-26(22-37-23-30)10-9-25-5-3-2-4-6-25/h2-8,11-16,21-23,29H,17-20H2,1H3
InChIKeyBLGDJAZSMKUYDR-UHFFFAOYSA-N
XLogP8.25
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.15
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 3805941
1-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 23908185
4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 3684508
4-[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-hydroxy-N-methylpiperidine-1-carboxamide
CID 59486852
4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole
CID 3749083
N-[4-[4-(3-chlorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]benzamide
CID 18446680
[5-(4-chlorophenyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 42845797
(5-hydroxy-3-pyridinyl)-(4-phenylpiperidin-1-yl)methanone
CID 63859040
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 41419848
1-(4-chlorobenzoyl)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 26291713
3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride
CID 67196552
[4-(methylamino)piperidin-1-yl]-(5-phenyl-3-pyridinyl)methanone
CID 119561943

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone?
The IUPAC name of [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone (CID 4658164) is [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone is Cc1ccc(-c2sc(C3CCN(C(=O)c4cncc(C#Cc5ccccc5)c4)CC3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone?
The InChIKey is BLGDJAZSMKUYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClN3OS/c1-24-7-11-28(12-8-24)33-32(27-13-15-31(36)16-14-27)38-34(41-33)29-17-19-39(20-18-29)35(40)30-21-26(22-37-23-30)10-9-25-5-3-2-4-6-25/h2-8,11-16,21-23,29H,17-20H2,1H3.
What are the key properties of [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone?
[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone has a molecular weight of 574.15 g/mol, XLogP of 8.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone is sourced from PubChem (CID 4658164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).