N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide

C24H34N2OS — CID 7403451

IUPACN-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide
SMILESO=C(NC1C[C@@H]2CCC[C@@H](C1)N2Cc1cccs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34N2OS/c27-23(24-12-16-7-17(13-24)9-18(8-16)14-24)25-19-10-20-3-1-4-21(11-19)26(20)15-22-5-2-6-28-22/h2,5-6,16-21H,1,3-4,7-15H2,(H,25,27)/t16?,17?,18?,20-,21-,24?/m0/s1
InChIKeyPFORADPDIUYKNE-BOSZTNLGSA-N
MW398.62 g/mol
LogP4.97
Rot. Bonds4

About N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide

N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide (PubChem CID 7403451) has the molecular formula C24H34N2OS and a molecular weight of 398.62 g/mol. Its IUPAC name is N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide
PubChem CID7403451
Molecular FormulaC24H34N2OS
Molecular Weight398.62 g/mol
Exact Mass398.24
IUPAC NameN-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide
SMILESO=C(NC1C[C@@H]2CCC[C@@H](C1)N2Cc1cccs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34N2OS/c27-23(24-12-16-7-17(13-24)9-18(8-16)14-24)25-19-10-20-3-1-4-21(11-19)26(20)15-22-5-2-6-28-22/h2,5-6,16-21H,1,3-4,7-15H2,(H,25,27)/t16?,17?,18?,20-,21-,24?/m0/s1
InChIKeyPFORADPDIUYKNE-BOSZTNLGSA-N
XLogP4.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 1467158
N-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 3218195
1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460925
1-(3,5-dimethylphenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460926
1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217294
1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460936
1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467120
1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3218178
1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460931
N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 2805256
1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 98110318
1-(4-methylsulfanylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 3217872

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide (CID 7403451) is N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide is O=C(NC1C[C@@H]2CCC[C@@H](C1)N2Cc1cccs1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide?
The InChIKey is PFORADPDIUYKNE-BOSZTNLGSA-N. The full InChI is InChI=1S/C24H34N2OS/c27-23(24-12-16-7-17(13-24)9-18(8-16)14-24)25-19-10-20-3-1-4-21(11-19)26(20)15-22-5-2-6-28-22/h2,5-6,16-21H,1,3-4,7-15H2,(H,25,27)/t16?,17?,18?,20-,21-,24?/m0/s1.
What are the key properties of N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide?
N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide has a molecular weight of 398.62 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 7403451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).