N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide

C21H25NOS — CID 112836999

IUPACN-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCc1csc2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25NOS/c23-20(21-10-14-7-15(11-21)9-16(8-14)12-21)22-6-5-17-13-24-19-4-2-1-3-18(17)19/h1-4,13-16H,5-12H2,(H,22,23)
InChIKeyHHPHXVGBYNVRCM-UHFFFAOYSA-N
MW339.50 g/mol
LogP4.78
Rot. Bonds4

About N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide

N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide (PubChem CID 112836999) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide
PubChem CID112836999
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC NameN-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCc1csc2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25NOS/c23-20(21-10-14-7-15(11-21)9-16(8-14)12-21)22-6-5-17-13-24-19-4-2-1-3-18(17)19/h1-4,13-16H,5-12H2,(H,22,23)
InChIKeyHHPHXVGBYNVRCM-UHFFFAOYSA-N
XLogP4.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-amino-N-[2-(1-benzothiophen-3-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119296493
N-[2-(1-benzothiophen-3-yl)ethyl]cyclohexanecarboxamide
CID 87005605
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
CID 115142581
N-[2-(1-benzothiophen-3-yl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119296481
N-[2-(1-benzothiophen-3-yl)ethyl]-4-fluorobenzamide
CID 87005596
N-[2-(1-benzothiophen-3-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119296484
N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]adamantane-1-carboxamide
CID 18190949
N-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 112836983
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112834711
N-[2-(1-benzothiophen-3-yl)ethyl]-2,3,4,5-tetrafluorobenzamide
CID 112837021
5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one
CID 115236729

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide (CID 112836999) is N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide is O=C(NCCc1csc2ccccc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide?
The InChIKey is HHPHXVGBYNVRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS/c23-20(21-10-14-7-15(11-21)9-16(8-14)12-21)22-6-5-17-13-24-19-4-2-1-3-18(17)19/h1-4,13-16H,5-12H2,(H,22,23).
What are the key properties of N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide?
N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide has a molecular weight of 339.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 112836999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).