N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

C20H37N5O2S — CID 111571579

About N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (PubChem CID 111571579) has the molecular formula C20H37N5O2S and a molecular weight of 411.62 g/mol. Its IUPAC name is N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
• PubChem CID: 111571579
• Molecular Formula: C20H37N5O2S
• Molecular Weight: 411.62 g/mol
• Exact Mass: 411.27
• IUPAC Name: N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
• SMILES: C/N=C(\NCC1(C(=O)N(C)C)CCCC1)NCC1(N2CCOCC2)CCSC1
• InChI: InChI=1S/C20H37N5O2S/c1-21-18(22-14-19(6-4-5-7-19)17(26)24(2)3)23-15-20(8-13-28-16-20)25-9-11-27-12-10-25/h4-16H2,1-3H3,(H2,21,22,23)
• InChIKey: PATWPNUWTKUBHP-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.62
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	2
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,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?

The IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (CID 111571579) is N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.

What is the SMILES notation for N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?

The canonical SMILES for N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is C/N=C(\NCC1(C(=O)N(C)C)CCCC1)NCC1(N2CCOCC2)CCSC1.

What is the InChIKey of N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?

The InChIKey is PATWPNUWTKUBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2S/c1-21-18(22-14-19(6-4-5-7-19)17(26)24(2)3)23-15-20(8-13-28-16-20)25-9-11-27-12-10-25/h4-16H2,1-3H3,(H2,21,22,23).

What are the key properties of N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?

N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide has a molecular weight of 411.62 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 111571579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).