1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C20H29N5O2S — CID 111571965

IUPAC1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C20H29N5O2S/c1-4-21-19(23-14-20(9-5-6-10-20)18(26)25(2)3)22-12-15-13-27-17(24-15)16-8-7-11-28-16/h7-8,11,13H,4-6,9-10,12,14H2,1-3H3,(H2,21,22,23)
InChIKeyPWMIBPCOJSWYGS-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.11
Rot. Bonds7

About 1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111571965) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID111571965
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C20H29N5O2S/c1-4-21-19(23-14-20(9-5-6-10-20)18(26)25(2)3)22-12-15-13-27-17(24-15)16-8-7-11-28-16/h7-8,11,13H,4-6,9-10,12,14H2,1-3H3,(H2,21,22,23)
InChIKeyPWMIBPCOJSWYGS-UHFFFAOYSA-N
XLogP3.11
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571588
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111000997
1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940051
1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111161034
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111209439
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111141201
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111674190
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111611467
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111954766
1-(3-ethoxypropyl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111224544
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111679864
1-[[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572268

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111571965) is 1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is CCN/C(=N\Cc1coc(-c2cccs2)n1)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of 1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is PWMIBPCOJSWYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-4-21-19(23-14-20(9-5-6-10-20)18(26)25(2)3)22-12-15-13-27-17(24-15)16-8-7-11-28-16/h7-8,11,13H,4-6,9-10,12,14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111571965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).