N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide

C27H31N3O5S — CID 164614624

About N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide

N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide (PubChem CID 164614624) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide
• PubChem CID: 164614624
• Molecular Formula: C27H31N3O5S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.20
• IUPAC Name: N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide
• SMILES: CC(C)Oc1ccc2c(c1)N(CCc1ccc(C(=O)NCc3ccc(S(C)(=O)=O)cn3)cc1)CCO2
• InChI: InChI=1S/C27H31N3O5S/c1-19(2)35-23-9-11-26-25(16-23)30(14-15-34-26)13-12-20-4-6-21(7-5-20)27(31)29-17-22-8-10-24(18-28-22)36(3,32)33/h4-11,16,18-19H,12-15,17H2,1-3H3,(H,29,31)
• InChIKey: TZNWKXCTLLCEBD-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide?

The IUPAC name of N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide (CID 164614624) is N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide.

What is the SMILES notation for N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide?

The canonical SMILES for N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide is CC(C)Oc1ccc2c(c1)N(CCc1ccc(C(=O)NCc3ccc(S(C)(=O)=O)cn3)cc1)CCO2.

What is the InChIKey of N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide?

The InChIKey is TZNWKXCTLLCEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-19(2)35-23-9-11-26-25(16-23)30(14-15-34-26)13-12-20-4-6-21(7-5-20)27(31)29-17-22-8-10-24(18-28-22)36(3,32)33/h4-11,16,18-19H,12-15,17H2,1-3H3,(H,29,31).

What are the key properties of N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide?

N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide has a molecular weight of 509.63 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide is sourced from PubChem (CID 164614624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).