4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane

C93H79Cl10FN24O5S5 — CID 159857874

About 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane

4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane (PubChem CID 159857874) has the molecular formula C93H79Cl10FN24O5S5 and a molecular weight of 2146.68 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane.

Molecular Properties

• Compound Name: 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane
• PubChem CID: 159857874
• Molecular Formula: C93H79Cl10FN24O5S5
• Molecular Weight: 2146.68 g/mol
• Exact Mass: 2140.21
• IUPAC Name: 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane
• SMILES: [C-]#[N+]c1c(N2CCCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOC(C)(C)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOC(CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncc(C)[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2C[C@@H](C)OCC2C)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/2C19H17Cl2N5OS.C19H16Cl2N4OS.C18H14Cl2FN5OS.C18H15Cl2N5OS/c1-10-8-27-11(2)7-26(10)19-16(22-3)15(13-5-4-12(20)6-14(13)21)17(28-19)18-23-9-24-25-18;1-19(2)9-26(6-7-27-19)18-15(22-3)14(12-5-4-11(20)8-13(12)21)16(28-18)17-23-10-24-25-17;1-11-10-23-18(24-11)17-15(13-4-3-12(20)9-14(13)21)16(22-2)19(27-17)25-5-7-26-8-6-25;1-22-15-14(12-3-2-10(19)6-13(12)20)16(17-23-9-24-25-17)28-18(15)26-4-5-27-11(7-21)8-26;1-21-15-14(12-4-3-11(19)9-13(12)20)16(17-22-10-23-24-17)27-18(15)25-5-2-7-26-8-6-25/h4-6,9-11H,7-8H2,1-2H3,(H,23,24,25);4-5,8,10H,6-7,9H2,1-2H3,(H,23,24,25);3-4,9-10H,5-8H2,1H3,(H,23,24);2-3,6,9,11H,4-5,7-8H2,(H,23,24,25);3-4,9-10H,2,5-8H2,(H,22,23,24)/t10?,11-;;;;/m1..../s1
• InChIKey: NQTLNPXOMPMPNQ-JYDCEKLXSA-N
• XLogP: 27.67
• TPSA: 279.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2146.68
LogP ≤ 5	27.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane?

The IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane (CID 159857874) is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane.

What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane?

The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane is [C-]#[N+]c1c(N2CCCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOC(C)(C)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOC(CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncc(C)[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2C[C@@H](C)OCC2C)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.

What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane?

The InChIKey is NQTLNPXOMPMPNQ-JYDCEKLXSA-N. The full InChI is InChI=1S/2C19H17Cl2N5OS.C19H16Cl2N4OS.C18H14Cl2FN5OS.C18H15Cl2N5OS/c1-10-8-27-11(2)7-26(10)19-16(22-3)15(13-5-4-12(20)6-14(13)21)17(28-19)18-23-9-24-25-18;1-19(2)9-26(6-7-27-19)18-15(22-3)14(12-5-4-11(20)8-13(12)21)16(28-18)17-23-10-24-25-17;1-11-10-23-18(24-11)17-15(13-4-3-12(20)9-14(13)21)16(22-2)19(27-17)25-5-7-26-8-6-25;1-22-15-14(12-3-2-10(19)6-13(12)20)16(17-23-9-24-25-17)28-18(15)26-4-5-27-11(7-21)8-26;1-21-15-14(12-4-3-11(19)9-13(12)20)16(17-22-10-23-24-17)27-18(15)25-5-2-7-26-8-6-25/h4-6,9-11H,7-8H2,1-2H3,(H,23,24,25);4-5,8,10H,6-7,9H2,1-2H3,(H,23,24,25);3-4,9-10H,5-8H2,1H3,(H,23,24);2-3,6,9,11H,4-5,7-8H2,(H,23,24,25);3-4,9-10H,2,5-8H2,(H,22,23,24)/t10?,11-;;;;/m1..../s1.

What are the key properties of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane?

4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane has a molecular weight of 2146.68 g/mol, XLogP of 27.67, 16 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(5-methyl-1H-imidazol-2-yl)thiophen-2-yl]morpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,5-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2,2-dimethylmorpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane is sourced from PubChem (CID 159857874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).