2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile

C31H25ClF3N5O2S2 — CID 59435695

IUPAC2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N2CCC(C(F)(F)F)CC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C31H25ClF3N5O2S2/c1-37-27-26(19-4-8-24(9-5-19)42-15-14-41)25(16-36)30(39-28(27)40-12-10-21(11-13-40)31(33,34)35)44-18-23-17-43-29(38-23)20-2-6-22(32)7-3-20/h2-9,17,21,41H,10-15,18H2
InChIKeyMQDQKSSWWRBUNH-UHFFFAOYSA-N
MW656.16 g/mol
LogP8.39
Rot. Bonds9

About 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 59435695) has the molecular formula C31H25ClF3N5O2S2 and a molecular weight of 656.16 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID59435695
Molecular FormulaC31H25ClF3N5O2S2
Molecular Weight656.16 g/mol
Exact Mass655.11
IUPAC Name2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N2CCC(C(F)(F)F)CC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C31H25ClF3N5O2S2/c1-37-27-26(19-4-8-24(9-5-19)42-15-14-41)25(16-36)30(39-28(27)40-12-10-21(11-13-40)31(33,34)35)44-18-23-17-43-29(38-23)20-2-6-22(32)7-3-20/h2-9,17,21,41H,10-15,18H2
InChIKeyMQDQKSSWWRBUNH-UHFFFAOYSA-N
XLogP8.39
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.16
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile (CID 59435695) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile is [C-]#[N+]c1c(N2CCC(C(F)(F)F)CC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is MQDQKSSWWRBUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF3N5O2S2/c1-37-27-26(19-4-8-24(9-5-19)42-15-14-41)25(16-36)30(39-28(27)40-12-10-21(11-13-40)31(33,34)35)44-18-23-17-43-29(38-23)20-2-6-22(32)7-3-20/h2-9,17,21,41H,10-15,18H2.
What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile?
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 656.16 g/mol, XLogP of 8.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 59435695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).