2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C22H28N2O2S — CID 167133817

IUPAC2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CC2CC1CN2C(=O)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C22H28N2O2S/c25-21(14-27-18-8-4-5-9-18)23-12-17-10-16(23)13-24(17)22(26)20-11-19(20)15-6-2-1-3-7-15/h1-3,6-7,16-20H,4-5,8-14H2/t16?,17?,19-,20+/m1/s1
InChIKeyXAWKLKHZKPBHQG-TZJYRCSTSA-N
MW384.55 g/mol
LogP3.28
Rot. Bonds5

About 2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 167133817) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID167133817
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CC2CC1CN2C(=O)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C22H28N2O2S/c25-21(14-27-18-8-4-5-9-18)23-12-17-10-16(23)13-24(17)22(26)20-11-19(20)15-6-2-1-3-7-15/h1-3,6-7,16-20H,4-5,8-14H2/t16?,17?,19-,20+/m1/s1
InChIKeyXAWKLKHZKPBHQG-TZJYRCSTSA-N
XLogP3.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone
CID 171679767
[(2R)-2-ethylpiperidin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 124714524
[2-(aminomethyl)pyrrolidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 81482768
(2-phenylcyclopropyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 5331349
(3-hydroxypiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 78971302
(4-hydroxy-3-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 114501442
2-[1-(2-phenylcyclopropanecarbonyl)piperidin-4-yl]acetic acid
CID 81368111
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
[(3R)-3-aminopiperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 102978507
[3-(aminomethyl)pyrrolidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 81479336
2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40754553
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 167133817) is 2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is O=C(CSC1CCCC1)N1CC2CC1CN2C(=O)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of 2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is XAWKLKHZKPBHQG-TZJYRCSTSA-N. The full InChI is InChI=1S/C22H28N2O2S/c25-21(14-27-18-8-4-5-9-18)23-12-17-10-16(23)13-24(17)22(26)20-11-19(20)15-6-2-1-3-7-15/h1-3,6-7,16-20H,4-5,8-14H2/t16?,17?,19-,20+/m1/s1.
What are the key properties of 2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 384.55 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 167133817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).