(1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C20H24N2OS — CID 146045357

IUPAC(1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCc1cccs1)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C20H24N2OS/c23-19(21-11-10-17-7-4-12-24-17)20(13-15-5-2-1-3-6-15)14-16-8-9-18(20)22-16/h1-7,12,16,18,22H,8-11,13-14H2,(H,21,23)/t16-,18+,20+/m0/s1
InChIKeyVIPKZSXISXFHEP-ILZDJORESA-N
MW340.49 g/mol
LogP3.16
Rot. Bonds6

About (1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 146045357) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is (1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID146045357
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name(1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCc1cccs1)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C20H24N2OS/c23-19(21-11-10-17-7-4-12-24-17)20(13-15-5-2-1-3-6-15)14-16-8-9-18(20)22-16/h1-7,12,16,18,22H,8-11,13-14H2,(H,21,23)/t16-,18+,20+/m0/s1
InChIKeyVIPKZSXISXFHEP-ILZDJORESA-N
XLogP3.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 146042879
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 79607241
1-amino-3-methyl-N-(2-thiophen-2-ylethyl)cyclohexane-1-carboxamide
CID 64551642
15-methyl-N-(2-thiophen-2-ylethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596257
4-(2-thiophen-2-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784485
1-cyano-N-(2-thiophen-2-ylethyl)cyclobutane-1-carboxamide
CID 78994707
2-hydroxy-N-(2-thiophen-2-ylethyl)acetamide
CID 13454159
2,2-dichloro-1-methyl-N-(2-thiophen-2-ylethyl)cyclopropane-1-carboxamide
CID 42910761
(2S)-2-amino-4-phenyl-N-(2-thiophen-2-ylethyl)butanamide
CID 104983787
1-(5-phenyl-1,2-oxazol-3-yl)-N-(2-thiophen-2-ylethyl)cyclopropane-1-carboxamide
CID 90503329
(1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98775630
2-(cyclopropylamino)-N-(2-thiophen-2-ylethyl)acetamide
CID 60671964

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 146045357) is (1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(NCCc1cccs1)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2.
What is the InChIKey of (1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is VIPKZSXISXFHEP-ILZDJORESA-N. The full InChI is InChI=1S/C20H24N2OS/c23-19(21-11-10-17-7-4-12-24-17)20(13-15-5-2-1-3-6-15)14-16-8-9-18(20)22-16/h1-7,12,16,18,22H,8-11,13-14H2,(H,21,23)/t16-,18+,20+/m0/s1.
What are the key properties of (1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 340.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 146045357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).