2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile

C27H23ClN6O2S2 — CID 71120693

About 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile (PubChem CID 71120693) has the molecular formula C27H23ClN6O2S2 and a molecular weight of 563.11 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 71120693
• Molecular Formula: C27H23ClN6O2S2
• Molecular Weight: 563.11 g/mol
• Exact Mass: 562.10
• IUPAC Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile
• SMILES: N#Cc1c(NCCO)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(CCCO)nc1
• InChI: InChI=1S/C27H23ClN6O2S2/c28-19-6-3-17(4-7-19)26-33-21(15-37-26)16-38-27-23(13-30)24(22(12-29)25(34-27)31-9-11-36)18-5-8-20(32-14-18)2-1-10-35/h3-8,14-15,35-36H,1-2,9-11,16H2,(H,31,34)
• InChIKey: RWCFSNKPSRVDNR-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 138.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.11
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile (CID 71120693) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile is N#Cc1c(NCCO)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(CCCO)nc1.

What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile?

The InChIKey is RWCFSNKPSRVDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2S2/c28-19-6-3-17(4-7-19)26-33-21(15-37-26)16-38-27-23(13-30)24(22(12-29)25(34-27)31-9-11-36)18-5-8-20(32-14-18)2-1-10-35/h3-8,14-15,35-36H,1-2,9-11,16H2,(H,31,34).

What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile?

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile has a molecular weight of 563.11 g/mol, XLogP of 5.29, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 71120693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).