[(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone

C22H30N2OS — CID 155909778

IUPAC[(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(N1CCSCC1)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2CC1CC1
InChIInChI=1S/C22H30N2OS/c25-21(23-10-12-26-13-11-23)22(14-17-4-2-1-3-5-17)15-19-8-9-20(22)24(19)16-18-6-7-18/h1-5,18-20H,6-16H2/t19-,20+,22+/m0/s1
InChIKeyPBEWYBJWXADQIL-TUNNFDKTSA-N
MW370.56 g/mol
LogP3.44
Rot. Bonds5

About [(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone

[(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone (PubChem CID 155909778) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is [(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone
PubChem CID155909778
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC Name[(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(N1CCSCC1)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2CC1CC1
InChIInChI=1S/C22H30N2OS/c25-21(23-10-12-26-13-11-23)22(14-17-4-2-1-3-5-17)15-19-8-9-20(22)24(19)16-18-6-7-18/h1-5,18-20H,6-16H2/t19-,20+,22+/m0/s1
InChIKeyPBEWYBJWXADQIL-TUNNFDKTSA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1S,2S,4R)-2-benzyl-7-(2-oxo-2-piperazin-1-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165421038
3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid
CID 154820299
[(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 135116999
4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one
CID 135113169
(1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154816979
ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146045659
ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146046399
(1R,5R)-8-(cyclopropylmethyl)-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol
CID 98113064
(1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146043956
(2S)-2-(cyclohexylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one
CID 66546555
4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide
CID 146045320
ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164687844

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone (CID 155909778) is [(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone is O=C(N1CCSCC1)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2CC1CC1.
What is the InChIKey of [(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is PBEWYBJWXADQIL-TUNNFDKTSA-N. The full InChI is InChI=1S/C22H30N2OS/c25-21(23-10-12-26-13-11-23)22(14-17-4-2-1-3-5-17)15-19-8-9-20(22)24(19)16-18-6-7-18/h1-5,18-20H,6-16H2/t19-,20+,22+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone?
[(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 370.56 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 155909778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).