(1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

C16H30N4O4S — CID 173027286

IUPAC(1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCS(=O)(=O)N1CCN(C[C@@H](O)CN2[C@@H]3CCC[C@@]2(C(N)=O)CC3)CC1
InChIInChI=1S/C16H30N4O4S/c1-25(23,24)19-9-7-18(8-10-19)11-14(21)12-20-13-3-2-5-16(20,6-4-13)15(17)22/h13-14,21H,2-12H2,1H3,(H2,17,22)/t13-,14-,16+/m1/s1
InChIKeyGDOBGOKZLUDECS-FMKPAKJESA-N
MW374.51 g/mol
LogP-1.20
Rot. Bonds6

About (1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

(1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 173027286) has the molecular formula C16H30N4O4S and a molecular weight of 374.51 g/mol. Its IUPAC name is (1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
PubChem CID173027286
Molecular FormulaC16H30N4O4S
Molecular Weight374.51 g/mol
Exact Mass374.20
IUPAC Name(1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCS(=O)(=O)N1CCN(C[C@@H](O)CN2[C@@H]3CCC[C@@]2(C(N)=O)CC3)CC1
InChIInChI=1S/C16H30N4O4S/c1-25(23,24)19-9-7-18(8-10-19)11-14(21)12-20-13-3-2-5-16(20,6-4-13)15(17)22/h13-14,21H,2-12H2,1H3,(H2,17,22)/t13-,14-,16+/m1/s1
InChIKeyGDOBGOKZLUDECS-FMKPAKJESA-N
XLogP-1.20
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173118417
(1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173118512
(1S,5R)-8-[(2R)-3-[carbamoyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173029569
(1S,5R)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173087262
8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173152715
(1S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 71251663
tert-butyl N-[(2R)-3-[(1S,5R)-1-carbamoyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-N-methylcarbamate
CID 173093791
(1S,5R)-8-[3-[ethyl(methylsulfonyl)amino]-2-methoxypropyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173170621
(1S,5R)-8-[2-[(3R)-3-(methanesulfonamido)piperidin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173098922
1-amino-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]cyclopentane-1-carboxylic acid
CID 79573490
8-methyl-8-azabicyclo[3.2.1]octane-1-carboxamide;dihydrochloride
CID 173494187
(1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173152433

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of (1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (CID 173027286) is (1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for (1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for (1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is CS(=O)(=O)N1CCN(C[C@@H](O)CN2[C@@H]3CCC[C@@]2(C(N)=O)CC3)CC1.
What is the InChIKey of (1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is GDOBGOKZLUDECS-FMKPAKJESA-N. The full InChI is InChI=1S/C16H30N4O4S/c1-25(23,24)19-9-7-18(8-10-19)11-14(21)12-20-13-3-2-5-16(20,6-4-13)15(17)22/h13-14,21H,2-12H2,1H3,(H2,17,22)/t13-,14-,16+/m1/s1.
What are the key properties of (1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
(1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 374.51 g/mol, XLogP of -1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 173027286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).