N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

C22H37N5OS — CID 111570849

About N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (PubChem CID 111570849) has the molecular formula C22H37N5OS and a molecular weight of 419.64 g/mol. Its IUPAC name is N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
• PubChem CID: 111570849
• Molecular Formula: C22H37N5OS
• Molecular Weight: 419.64 g/mol
• Exact Mass: 419.27
• IUPAC Name: N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
• SMILES: C/N=C(/NCC1CCCN(Cc2cccs2)C1)NCC1(C(=O)N(C)C)CCCC1
• InChI: InChI=1S/C22H37N5OS/c1-23-21(25-17-22(10-4-5-11-22)20(28)26(2)3)24-14-18-8-6-12-27(15-18)16-19-9-7-13-29-19/h7,9,13,18H,4-6,8,10-12,14-17H2,1-3H3,(H2,23,24,25)
• InChIKey: WUOJTZQDCNPAMG-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.64
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?

The IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (CID 111570849) is N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.

What is the SMILES notation for N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?

The canonical SMILES for N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is C/N=C(/NCC1CCCN(Cc2cccs2)C1)NCC1(C(=O)N(C)C)CCCC1.

What is the InChIKey of N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?

The InChIKey is WUOJTZQDCNPAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5OS/c1-23-21(25-17-22(10-4-5-11-22)20(28)26(2)3)24-14-18-8-6-12-27(15-18)16-19-9-7-13-29-19/h7,9,13,18H,4-6,8,10-12,14-17H2,1-3H3,(H2,23,24,25).

What are the key properties of N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?

N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide has a molecular weight of 419.64 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 111570849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).