N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide

C27H39N5O3S — CID 143796894

About N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide

N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide (PubChem CID 143796894) has the molecular formula C27H39N5O3S and a molecular weight of 513.71 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide
• PubChem CID: 143796894
• Molecular Formula: C27H39N5O3S
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.28
• IUPAC Name: N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide
• SMILES: CC/C=C(\Nc1ccc(CN2CCOC[C@@H]2C)cc1C(=O)NCCOC)c1csc(N2CCCC2)n1
• InChI: InChI=1S/C27H39N5O3S/c1-4-7-24(25-19-36-27(30-25)31-11-5-6-12-31)29-23-9-8-21(17-32-13-15-35-18-20(32)2)16-22(23)26(33)28-10-14-34-3/h7-9,16,19-20,29H,4-6,10-15,17-18H2,1-3H3,(H,28,33)/b24-7-/t20-/m0/s1
• InChIKey: ARCYIHFAOVVMAY-RHLJGLQGSA-N
• XLogP: 4.20
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide?

The IUPAC name of N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide (CID 143796894) is N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide.

What is the SMILES notation for N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide?

The canonical SMILES for N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide is CC/C=C(\Nc1ccc(CN2CCOC[C@@H]2C)cc1C(=O)NCCOC)c1csc(N2CCCC2)n1.

What is the InChIKey of N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide?

The InChIKey is ARCYIHFAOVVMAY-RHLJGLQGSA-N. The full InChI is InChI=1S/C27H39N5O3S/c1-4-7-24(25-19-36-27(30-25)31-11-5-6-12-31)29-23-9-8-21(17-32-13-15-35-18-20(32)2)16-22(23)26(33)28-10-14-34-3/h7-9,16,19-20,29H,4-6,10-15,17-18H2,1-3H3,(H,28,33)/b24-7-/t20-/m0/s1.

What are the key properties of N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide?

N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide has a molecular weight of 513.71 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-5-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-[[(Z)-1-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)but-1-enyl]amino]benzamide is sourced from PubChem (CID 143796894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).