7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline

C49H46Cl2N12O2S3 — CID 159501961

About 7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline

7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline (PubChem CID 159501961) has the molecular formula C49H46Cl2N12O2S3 and a molecular weight of 1002.10 g/mol. Its IUPAC name is 7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline.

Molecular Properties

• Compound Name: 7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline
• PubChem CID: 159501961
• Molecular Formula: C49H46Cl2N12O2S3
• Molecular Weight: 1002.10 g/mol
• Exact Mass: 1000.24
• IUPAC Name: 7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline
• SMILES: CSc1nc2ncc(C#N)c(Nc3cccc(Cl)c3)c2s1.N#Cc1cnc2nc(Nc3ccc(CN4CCOCC4)cc3)sc2c1Nc1cccc(Cl)c1.Nc1ccc(CN2CCOCC2)cc1
• InChI: InChI=1S/C24H21ClN6OS.C14H9ClN4S2.C11H16N2O/c25-18-2-1-3-20(12-18)28-21-17(13-26)14-27-23-22(21)33-24(30-23)29-19-6-4-16(5-7-19)15-31-8-10-32-11-9-31;1-20-14-19-13-12(21-14)11(8(6-16)7-17-13)18-10-4-2-3-9(15)5-10;12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13/h1-7,12,14H,8-11,15H2,(H2,27,28,29,30);2-5,7H,1H3,(H,17,18);1-4H,5-9,12H2
• InChIKey: LZMRBZDTMXBGBT-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 186.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.10
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline?

The IUPAC name of 7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline (CID 159501961) is 7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline.

What is the SMILES notation for 7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline?

The canonical SMILES for 7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline is CSc1nc2ncc(C#N)c(Nc3cccc(Cl)c3)c2s1.N#Cc1cnc2nc(Nc3ccc(CN4CCOCC4)cc3)sc2c1Nc1cccc(Cl)c1.Nc1ccc(CN2CCOCC2)cc1.

What is the InChIKey of 7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline?

The InChIKey is LZMRBZDTMXBGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6OS.C14H9ClN4S2.C11H16N2O/c25-18-2-1-3-20(12-18)28-21-17(13-26)14-27-23-22(21)33-24(30-23)29-19-6-4-16(5-7-19)15-31-8-10-32-11-9-31;1-20-14-19-13-12(21-14)11(8(6-16)7-17-13)18-10-4-2-3-9(15)5-10;12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13/h1-7,12,14H,8-11,15H2,(H2,27,28,29,30);2-5,7H,1H3,(H,17,18);1-4H,5-9,12H2.

What are the key properties of 7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline?

7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline has a molecular weight of 1002.10 g/mol, XLogP of 11.32, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline is sourced from PubChem (CID 159501961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).