1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C20H31N5O2S — CID 111572129

About 1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111572129) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is 1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
• PubChem CID: 111572129
• Molecular Formula: C20H31N5O2S
• Molecular Weight: 405.57 g/mol
• Exact Mass: 405.22
• IUPAC Name: 1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
• SMILES: C/N=C(/NCC(=O)N1CCc2sccc2C1)NCC1(C(=O)N(C)C)CCCC1
• InChI: InChI=1S/C20H31N5O2S/c1-21-19(23-14-20(8-4-5-9-20)18(27)24(2)3)22-12-17(26)25-10-6-16-15(13-25)7-11-28-16/h7,11H,4-6,8-10,12-14H2,1-3H3,(H2,21,22,23)
• InChIKey: IDHDSTNXZSOILS-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.57
LogP ≤ 5	1.45
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 1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The IUPAC name of 1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111572129) is 1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

What is the SMILES notation for 1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The canonical SMILES for 1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is C/N=C(/NCC(=O)N1CCc2sccc2C1)NCC1(C(=O)N(C)C)CCCC1.

What is the InChIKey of 1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The InChIKey is IDHDSTNXZSOILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-21-19(23-14-20(8-4-5-9-20)18(27)24(2)3)22-12-17(26)25-10-6-16-15(13-25)7-11-28-16/h7,11H,4-6,8-10,12-14H2,1-3H3,(H2,21,22,23).

What are the key properties of 1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 405.57 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111572129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).