(1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

C21H36N4O5S — CID 173152433

IUPAC(1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESNC(=O)[C@@]12CCCC(CC1)N2CCS(=O)(=O)CCN1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H36N4O5S/c22-20(27)21-6-1-3-17(5-7-21)25(21)13-16-31(28,29)15-12-23-8-10-24(11-9-23)19(26)18-4-2-14-30-18/h17-18H,1-16H2,(H2,22,27)/t17?,18?,21-/m1/s1
InChIKeyHPCIONBTVLNGEP-WIXQSORDSA-N
MW456.61 g/mol
LogP-0.40
Rot. Bonds8

About (1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

(1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 173152433) has the molecular formula C21H36N4O5S and a molecular weight of 456.61 g/mol. Its IUPAC name is (1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name(1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
PubChem CID173152433
Molecular FormulaC21H36N4O5S
Molecular Weight456.61 g/mol
Exact Mass456.24
IUPAC Name(1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESNC(=O)[C@@]12CCCC(CC1)N2CCS(=O)(=O)CCN1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H36N4O5S/c22-20(27)21-6-1-3-17(5-7-21)25(21)13-16-31(28,29)15-12-23-8-10-24(11-9-23)19(26)18-4-2-14-30-18/h17-18H,1-16H2,(H2,22,27)/t17?,18?,21-/m1/s1
InChIKeyHPCIONBTVLNGEP-WIXQSORDSA-N
XLogP-0.40
TPSA113.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide with MolForge

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Related Compounds

(1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 71251663
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113073657
phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate
CID 18292590
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 63308795
2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 63336105
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 43251431
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 43251966
2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetonitrile
CID 27280952
[4-[1-(aminomethyl)cyclopentanecarbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 119683329
[4-[2-(2-methylbutan-2-yloxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 70950376
(E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid
CID 43402234
(4-methanidylpiperazin-1-yl)-(oxolan-2-yl)methanone
CID 59620099

Frequently Asked Questions

What is the IUPAC name of (1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of (1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (CID 173152433) is (1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for (1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for (1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is NC(=O)[C@@]12CCCC(CC1)N2CCS(=O)(=O)CCN1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of (1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is HPCIONBTVLNGEP-WIXQSORDSA-N. The full InChI is InChI=1S/C21H36N4O5S/c22-20(27)21-6-1-3-17(5-7-21)25(21)13-16-31(28,29)15-12-23-8-10-24(11-9-23)19(26)18-4-2-14-30-18/h17-18H,1-16H2,(H2,22,27)/t17?,18?,21-/m1/s1.
What are the key properties of (1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
(1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 456.61 g/mol, XLogP of -0.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 173152433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).