1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C34H33N5O2S2 — CID 142578171

About 1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 142578171) has the molecular formula C34H33N5O2S2 and a molecular weight of 607.81 g/mol. Its IUPAC name is 1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
• PubChem CID: 142578171
• Molecular Formula: C34H33N5O2S2
• Molecular Weight: 607.81 g/mol
• Exact Mass: 607.21
• IUPAC Name: 1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
• SMILES: CC(=O)N1CCOc2ccc(-c3nc(N(CSc4ccc(C)cc4)Sc4ccc(C)cc4)[nH]c3-c3ccnc(C)c3)cc21
• InChI: InChI=1S/C34H33N5O2S2/c1-22-5-10-28(11-6-22)42-21-39(43-29-12-7-23(2)8-13-29)34-36-32(33(37-34)27-15-16-35-24(3)19-27)26-9-14-31-30(20-26)38(25(4)40)17-18-41-31/h5-16,19-20H,17-18,21H2,1-4H3,(H,36,37)
• InChIKey: MRTHVYCCYKRADN-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.81
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The IUPAC name of 1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 142578171) is 1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

What is the SMILES notation for 1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The canonical SMILES for 1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1CCOc2ccc(-c3nc(N(CSc4ccc(C)cc4)Sc4ccc(C)cc4)[nH]c3-c3ccnc(C)c3)cc21.

What is the InChIKey of 1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The InChIKey is MRTHVYCCYKRADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O2S2/c1-22-5-10-28(11-6-22)42-21-39(43-29-12-7-23(2)8-13-29)34-36-32(33(37-34)27-15-16-35-24(3)19-27)26-9-14-31-30(20-26)38(25(4)40)17-18-41-31/h5-16,19-20H,17-18,21H2,1-4H3,(H,36,37).

What are the key properties of 1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 607.81 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[(4-methylphenyl)sulfanyl-[(4-methylphenyl)sulfanylmethyl]amino]-5-(2-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 142578171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).