ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide

C24H35N5O2 — CID 143625900

About ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide

ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 143625900) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

• Compound Name: ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide
• PubChem CID: 143625900
• Molecular Formula: C24H35N5O2
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.28
• IUPAC Name: ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide
• SMILES: C=C1C2CC(NC(=O)c3cccc4oc(N5CCN[C@@H](CC)C5)nc34)CC1N2C.CC
• InChI: InChI=1S/C22H29N5O2.C2H6/c1-4-14-12-27(9-8-23-14)22-25-20-16(6-5-7-19(20)29-22)21(28)24-15-10-17-13(2)18(11-15)26(17)3;1-2/h5-7,14-15,17-18,23H,2,4,8-12H2,1,3H3,(H,24,28);1-2H3/t14-,15?,17?,18?;/m0./s1
• InChIKey: JBBAKHCMHVIPLB-FUKAYLRYSA-N
• XLogP: 3.17
• TPSA: 73.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide?

The IUPAC name of ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide (CID 143625900) is ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide.

What is the SMILES notation for ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide?

The canonical SMILES for ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide is C=C1C2CC(NC(=O)c3cccc4oc(N5CCN[C@@H](CC)C5)nc34)CC1N2C.CC.

What is the InChIKey of ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide?

The InChIKey is JBBAKHCMHVIPLB-FUKAYLRYSA-N. The full InChI is InChI=1S/C22H29N5O2.C2H6/c1-4-14-12-27(9-8-23-14)22-25-20-16(6-5-7-19(20)29-22)21(28)24-15-10-17-13(2)18(11-15)26(17)3;1-2/h5-7,14-15,17-18,23H,2,4,8-12H2,1,3H3,(H,24,28);1-2H3/t14-,15?,17?,18?;/m0./s1.

What are the key properties of ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide?

ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[(3S)-3-ethylpiperazin-1-yl]-N-(6-methyl-7-methylidene-6-azabicyclo[3.1.1]heptan-3-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 143625900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).