N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide

C17H21FN2OS — CID 19008852

IUPACN-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCNC1CCCCC1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C17H21FN2OS/c18-13-6-7-15-12(10-13)11-16(22-15)17(21)20-9-8-19-14-4-2-1-3-5-14/h6-7,10-11,14,19H,1-5,8-9H2,(H,20,21)
InChIKeyWCVKIWSIFLHPPQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.69
Rot. Bonds5

About N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide

N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 19008852) has the molecular formula C17H21FN2OS and a molecular weight of 320.43 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide
PubChem CID19008852
Molecular FormulaC17H21FN2OS
Molecular Weight320.43 g/mol
Exact Mass320.14
IUPAC NameN-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCNC1CCCCC1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C17H21FN2OS/c18-13-6-7-15-12(10-13)11-16(22-15)17(21)20-9-8-19-14-4-2-1-3-5-14/h6-7,10-11,14,19H,1-5,8-9H2,(H,20,21)
InChIKeyWCVKIWSIFLHPPQ-UHFFFAOYSA-N
XLogP3.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide
CID 139937755
N-[2-(cycloheptylamino)ethyl]-2,4-difluorobenzamide
CID 78960880
N-[2-(cycloheptylamino)ethyl]-2,4-difluorobenzamide;hydrochloride
CID 119620646
5-fluoro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919162
5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 121177214
4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide
CID 115306468
N-(3,3-dimethylcyclopentyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 114550317
4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80539107
5-bromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide
CID 81483299
5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110082
N-[2-(cycloheptylamino)ethyl]-2-(4-fluorophenyl)acetamide
CID 78987135
5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 97012170

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide (CID 19008852) is N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide is O=C(NCCNC1CCCCC1)c1cc2cc(F)ccc2s1.
What is the InChIKey of N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is WCVKIWSIFLHPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2OS/c18-13-6-7-15-12(10-13)11-16(22-15)17(21)20-9-8-19-14-4-2-1-3-5-14/h6-7,10-11,14,19H,1-5,8-9H2,(H,20,21).
What are the key properties of N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide?
N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 320.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19008852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).