N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide

C38H39NO4S — CID 174431423

About N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide

N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide (PubChem CID 174431423) has the molecular formula C38H39NO4S and a molecular weight of 605.80 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
• PubChem CID: 174431423
• Molecular Formula: C38H39NO4S
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.26
• IUPAC Name: N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
• SMILES: CC(C)OCC(=O)N(OC1CCCCO1)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1
• InChI: InChI=1S/C38H39NO4S/c1-25(2)42-24-37(40)39(43-38-12-5-6-21-41-38)30-10-7-9-28(23-30)35-19-20-36(44-35)29-15-16-32-27(22-29)14-18-33-31-11-4-3-8-26(31)13-17-34(32)33/h3-4,7-11,14,18-20,22-23,25,38H,5-6,12-13,15-17,21,24H2,1-2H3
• InChIKey: KLTMUCNEMYLYEQ-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide?

The IUPAC name of N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide (CID 174431423) is N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide.

What is the SMILES notation for N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide?

The canonical SMILES for N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide is CC(C)OCC(=O)N(OC1CCCCO1)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1.

What is the InChIKey of N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide?

The InChIKey is KLTMUCNEMYLYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO4S/c1-25(2)42-24-37(40)39(43-38-12-5-6-21-41-38)30-10-7-9-28(23-30)35-19-20-36(44-35)29-15-16-32-27(22-29)14-18-33-31-11-4-3-8-26(31)13-17-34(32)33/h3-4,7-11,14,18-20,22-23,25,38H,5-6,12-13,15-17,21,24H2,1-2H3.

What are the key properties of N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide?

N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide has a molecular weight of 605.80 g/mol, XLogP of 8.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide is sourced from PubChem (CID 174431423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).