N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide

C23H34N2OS — CID 17012416

IUPACN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide
SMILESO=C(NCC(c1cccs1)N1CCCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34N2OS/c26-22(23-13-17-10-18(14-23)12-19(11-17)15-23)24-16-20(21-6-5-9-27-21)25-7-3-1-2-4-8-25/h5-6,9,17-20H,1-4,7-8,10-16H2,(H,24,26)
InChIKeyDHCXDGKSHZTKOB-UHFFFAOYSA-N
MW386.61 g/mol
LogP5.00
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide (PubChem CID 17012416) has the molecular formula C23H34N2OS and a molecular weight of 386.61 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide
PubChem CID17012416
Molecular FormulaC23H34N2OS
Molecular Weight386.61 g/mol
Exact Mass386.24
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide
SMILESO=C(NCC(c1cccs1)N1CCCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34N2OS/c26-22(23-13-17-10-18(14-23)12-19(11-17)15-23)24-16-20(21-6-5-9-27-21)25-7-3-1-2-4-8-25/h5-6,9,17-20H,1-4,7-8,10-16H2,(H,24,26)
InChIKeyDHCXDGKSHZTKOB-UHFFFAOYSA-N
XLogP5.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)adamantane-1-carboxamide
CID 17014187
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]adamantane-1-carboxamide
CID 4880413
N-[2-[[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 38705329
N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)adamantane-1-carboxamide
CID 122265113
N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide
CID 35126632
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
CID 40752691
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
CID 43842812
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]adamantane-1-carboxamide
CID 4807610
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
CID 7496559
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]propanamide;hydrochloride
CID 52984652
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide (CID 17012416) is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide is O=C(NCC(c1cccs1)N1CCCCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide?
The InChIKey is DHCXDGKSHZTKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2OS/c26-22(23-13-17-10-18(14-23)12-19(11-17)15-23)24-16-20(21-6-5-9-27-21)25-7-3-1-2-4-8-25/h5-6,9,17-20H,1-4,7-8,10-16H2,(H,24,26).
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide?
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide has a molecular weight of 386.61 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide is sourced from PubChem (CID 17012416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).