N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide

C29H34N4O3S — CID 18765768

About N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide

N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide (PubChem CID 18765768) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
• PubChem CID: 18765768
• Molecular Formula: C29H34N4O3S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.24
• IUPAC Name: N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N1CCN(c3ccc(/N=C(\N)c4cccs4)cc3)CC1)O2
• InChI: InChI=1S/C29H34N4O3S/c1-18-19(2)26-23(20(3)25(18)34)11-12-29(4,36-26)28(35)33-15-13-32(14-16-33)22-9-7-21(8-10-22)31-27(30)24-6-5-17-37-24/h5-10,17,34H,11-16H2,1-4H3,(H2,30,31)
• InChIKey: STCYUKSGPHEXDI-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 91.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide?

The IUPAC name of N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide (CID 18765768) is N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide.

What is the SMILES notation for N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide?

The canonical SMILES for N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N1CCN(c3ccc(/N=C(\N)c4cccs4)cc3)CC1)O2.

What is the InChIKey of N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide?

The InChIKey is STCYUKSGPHEXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-18-19(2)26-23(20(3)25(18)34)11-12-29(4,36-26)28(35)33-15-13-32(14-16-33)22-9-7-21(8-10-22)31-27(30)24-6-5-17-37-24/h5-10,17,34H,11-16H2,1-4H3,(H2,30,31).

What are the key properties of N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide?

N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide has a molecular weight of 518.68 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 18765768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).