N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine

C33H46N4OS — CID 163533283

About N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine

N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine (PubChem CID 163533283) has the molecular formula C33H46N4OS and a molecular weight of 546.83 g/mol. Its IUPAC name is N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine
• PubChem CID: 163533283
• Molecular Formula: C33H46N4OS
• Molecular Weight: 546.83 g/mol
• Exact Mass: 546.34
• IUPAC Name: N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine
• SMILES: COc1ccccc1NCCNCCN1CCC(c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cs2)CC1
• InChI: InChI=1S/C33H46N4OS/c1-32(2)14-15-33(3,4)27-22-25(10-11-26(27)32)29-23-39-31(36-29)24-12-19-37(20-13-24)21-18-34-16-17-35-28-8-6-7-9-30(28)38-5/h6-11,22-24,34-35H,12-21H2,1-5H3
• InChIKey: DUUJRHBNHAOWAB-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 49.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.83
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine?

The IUPAC name of N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine (CID 163533283) is N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine.

What is the SMILES notation for N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine?

The canonical SMILES for N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine is COc1ccccc1NCCNCCN1CCC(c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cs2)CC1.

What is the InChIKey of N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine?

The InChIKey is DUUJRHBNHAOWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4OS/c1-32(2)14-15-33(3,4)27-22-25(10-11-26(27)32)29-23-39-31(36-29)24-12-19-37(20-13-24)21-18-34-16-17-35-28-8-6-7-9-30(28)38-5/h6-11,22-24,34-35H,12-21H2,1-5H3.

What are the key properties of N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine?

N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine has a molecular weight of 546.83 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-methoxyphenyl)-N-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 163533283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).