4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide

C32H41N3O2S2 — CID 129109039

About 4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide

4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 129109039) has the molecular formula C32H41N3O2S2 and a molecular weight of 563.83 g/mol. Its IUPAC name is 4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 129109039
• Molecular Formula: C32H41N3O2S2
• Molecular Weight: 563.83 g/mol
• Exact Mass: 563.26
• IUPAC Name: 4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide
• SMILES: CC(C)S(C#Cc1cccc(-c2csc(NC(=O)c3ccc(CN4CCOCC4)cc3)n2)c1)(C(C)C)C(C)C
• InChI: InChI=1S/C32H41N3O2S2/c1-23(2)39(24(3)4,25(5)6)19-14-26-8-7-9-29(20-26)30-22-38-32(33-30)34-31(36)28-12-10-27(11-13-28)21-35-15-17-37-18-16-35/h7-13,20,22-25H,15-18,21H2,1-6H3,(H,33,34,36)
• InChIKey: XVAUXJWNJFAXCF-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.83
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide (CID 129109039) is 4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide is CC(C)S(C#Cc1cccc(-c2csc(NC(=O)c3ccc(CN4CCOCC4)cc3)n2)c1)(C(C)C)C(C)C.

What is the InChIKey of 4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is XVAUXJWNJFAXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O2S2/c1-23(2)39(24(3)4,25(5)6)19-14-26-8-7-9-29(20-26)30-22-38-32(33-30)34-31(36)28-12-10-27(11-13-28)21-35-15-17-37-18-16-35/h7-13,20,22-25H,15-18,21H2,1-6H3,(H,33,34,36).

What are the key properties of 4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide?

4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 563.83 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(morpholin-4-ylmethyl)-N-[4-[3-[2-[tri(propan-2-yl)-λ4-sulfanyl]ethynyl]phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 129109039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).