N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide

C31H31N5O4S — CID 166959549

About N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide

N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide (PubChem CID 166959549) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide
• PubChem CID: 166959549
• Molecular Formula: C31H31N5O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.21
• IUPAC Name: N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide
• SMILES: COc1ccc(COC(C)c2cc(-c3sc(NC(=O)N4CCOCC4)nc3-c3cccc(C#N)c3)cc(C)n2)cc1
• InChI: InChI=1S/C31H31N5O4S/c1-20-15-25(17-27(33-20)21(2)40-19-22-7-9-26(38-3)10-8-22)29-28(24-6-4-5-23(16-24)18-32)34-30(41-29)35-31(37)36-11-13-39-14-12-36/h4-10,15-17,21H,11-14,19H2,1-3H3,(H,34,35,37)
• InChIKey: KHXCRISFJVUCKI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 109.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide?

The IUPAC name of N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide (CID 166959549) is N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide is COc1ccc(COC(C)c2cc(-c3sc(NC(=O)N4CCOCC4)nc3-c3cccc(C#N)c3)cc(C)n2)cc1.

What is the InChIKey of N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide?

The InChIKey is KHXCRISFJVUCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-20-15-25(17-27(33-20)21(2)40-19-22-7-9-26(38-3)10-8-22)29-28(24-6-4-5-23(16-24)18-32)34-30(41-29)35-31(37)36-11-13-39-14-12-36/h4-10,15-17,21H,11-14,19H2,1-3H3,(H,34,35,37).

What are the key properties of N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide?

N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide has a molecular weight of 569.69 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-cyanophenyl)-5-[2-[1-[(4-methoxyphenyl)methoxy]ethyl]-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 166959549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).