N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C19H24N6S — CID 111816330

About N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111816330) has the molecular formula C19H24N6S and a molecular weight of 368.51 g/mol. Its IUPAC name is N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
• PubChem CID: 111816330
• Molecular Formula: C19H24N6S
• Molecular Weight: 368.51 g/mol
• Exact Mass: 368.18
• IUPAC Name: N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
• SMILES: N/C(=N\Cc1cccc(N2CC=CC2)c1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C19H24N6S/c20-18(24-9-11-25(12-10-24)19-21-6-13-26-19)22-15-16-4-3-5-17(14-16)23-7-1-2-8-23/h1-6,13-14H,7-12,15H2,(H2,20,22)
• InChIKey: CMFOYKGKWDAXOW-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 60.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.51
LogP ≤ 5	2.16
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?

The IUPAC name of N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111816330) is N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

What is the SMILES notation for N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?

The canonical SMILES for N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\Cc1cccc(N2CC=CC2)c1)N1CCN(c2nccs2)CC1.

What is the InChIKey of N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?

The InChIKey is CMFOYKGKWDAXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S/c20-18(24-9-11-25(12-10-24)19-21-6-13-26-19)22-15-16-4-3-5-17(14-16)23-7-1-2-8-23/h1-6,13-14H,7-12,15H2,(H2,20,22).

What are the key properties of N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?

N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 368.51 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111816330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).