1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C23H37N5OS — CID 111570535

IUPAC1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C23H37N5OS/c1-4-24-22(26-18-23(11-5-6-12-23)21(29)27(2)3)25-17-19-7-9-20(10-8-19)28-13-15-30-16-14-28/h7-10H,4-6,11-18H2,1-3H3,(H2,24,25,26)
InChIKeyNODLQWJWILIXOD-UHFFFAOYSA-N
MW431.65 g/mol
LogP2.94
Rot. Bonds7

About 1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111570535) has the molecular formula C23H37N5OS and a molecular weight of 431.65 g/mol. Its IUPAC name is 1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID111570535
Molecular FormulaC23H37N5OS
Molecular Weight431.65 g/mol
Exact Mass431.27
IUPAC Name1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C23H37N5OS/c1-4-24-22(26-18-23(11-5-6-12-23)21(29)27(2)3)25-17-19-7-9-20(10-8-19)28-13-15-30-16-14-28/h7-10H,4-6,11-18H2,1-3H3,(H2,24,25,26)
InChIKeyNODLQWJWILIXOD-UHFFFAOYSA-N
XLogP2.94
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570170
1-[[[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571042
1-[[[N-ethyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570656
1-[[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569687
1-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571288
1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572041
1-[[[N'-[[6-(diethylamino)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572063
1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570491
1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111126434
N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111383748
1-cyclopentyl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992225
1-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572011

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111570535) is 1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is CCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of 1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is NODLQWJWILIXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5OS/c1-4-24-22(26-18-23(11-5-6-12-23)21(29)27(2)3)25-17-19-7-9-20(10-8-19)28-13-15-30-16-14-28/h7-10H,4-6,11-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 431.65 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111570535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).