2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide

C16H21N3OS — CID 77044794

IUPAC2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide
SMILESNC(CN(Cc1csc2ccccc12)C1CCCC1)=NO
InChIInChI=1S/C16H21N3OS/c17-16(18-20)10-19(13-5-1-2-6-13)9-12-11-21-15-8-4-3-7-14(12)15/h3-4,7-8,11,13,20H,1-2,5-6,9-10H2,(H2,17,18)
InChIKeyUTUQHECVSDRUKK-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.39
Rot. Bonds5

About 2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide

2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide (PubChem CID 77044794) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide
PubChem CID77044794
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide
SMILESNC(CN(Cc1csc2ccccc12)C1CCCC1)=NO
InChIInChI=1S/C16H21N3OS/c17-16(18-20)10-19(13-5-1-2-6-13)9-12-11-21-15-8-4-3-7-14(12)15/h3-4,7-8,11,13,20H,1-2,5-6,9-10H2,(H2,17,18)
InChIKeyUTUQHECVSDRUKK-UHFFFAOYSA-N
XLogP3.39
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopentyl-[(2,5-difluorophenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 78995782
2-[cyclopentyl-[(4-fluoro-2-methylphenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 114346073
2-[(3-bromophenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide
CID 77044474
2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 77044796
2-[cyclopentyl(cyclopentylmethyl)amino]-N'-hydroxyethanimidamide
CID 77044633
2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
CID 80602136
1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429
2-[cyclopentyl-[2-(dimethylamino)ethyl]amino]-N'-hydroxyethanimidamide
CID 77037907
N-(4-aminocyclohexyl)-2-(1-benzothiophen-3-yl)-N-methylacetamide;hydrochloride
CID 154578112
3-(1-benzothiophen-3-ylmethyl)cyclohexan-1-ol
CID 64516278
N-(1-benzothiophen-3-ylmethyl)-1-cyclohexylmethanamine
CID 55198456
2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide
CID 77044469

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide (CID 77044794) is 2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide is NC(CN(Cc1csc2ccccc12)C1CCCC1)=NO.
What is the InChIKey of 2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide?
The InChIKey is UTUQHECVSDRUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-16(18-20)10-19(13-5-1-2-6-13)9-12-11-21-15-8-4-3-7-14(12)15/h3-4,7-8,11,13,20H,1-2,5-6,9-10H2,(H2,17,18).
What are the key properties of 2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide?
2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide has a molecular weight of 303.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzothiophen-3-ylmethyl(cyclopentyl)amino]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77044794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).