N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide

C22H29N5O2S — CID 111301067

About N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide

N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111301067) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
• PubChem CID: 111301067
• Molecular Formula: C22H29N5O2S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.20
• IUPAC Name: N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
• SMILES: CCN/C(=N\Cc1nc(-c2ccccc2)cs1)N1CCN(C(=O)C2CCCO2)CC1
• InChI: InChI=1S/C22H29N5O2S/c1-2-23-22(24-15-20-25-18(16-30-20)17-7-4-3-5-8-17)27-12-10-26(11-13-27)21(28)19-9-6-14-29-19/h3-5,7-8,16,19H,2,6,9-15H2,1H3,(H,23,24)
• InChIKey: WQUKTMNJPVYYIF-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 70.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?

The IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide (CID 111301067) is N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide.

What is the SMILES notation for N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?

The canonical SMILES for N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1nc(-c2ccccc2)cs1)N1CCN(C(=O)C2CCCO2)CC1.

What is the InChIKey of N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?

The InChIKey is WQUKTMNJPVYYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-2-23-22(24-15-20-25-18(16-30-20)17-7-4-3-5-8-17)27-12-10-26(11-13-27)21(28)19-9-6-14-29-19/h3-5,7-8,16,19H,2,6,9-15H2,1H3,(H,23,24).

What are the key properties of N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide?

N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 427.57 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(oxolane-2-carbonyl)-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111301067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).