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

C18H34N4O4S — CID 173118512

IUPAC(1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCCCS(=O)(=O)N1CCN(CC(O)CN2[C@@H]3CCC[C@]2(C(N)=O)CC3)CC1
InChIInChI=1S/C18H34N4O4S/c1-2-12-27(25,26)21-10-8-20(9-11-21)13-16(23)14-22-15-4-3-6-18(22,7-5-15)17(19)24/h15-16,23H,2-14H2,1H3,(H2,19,24)/t15-,16?,18-/m1/s1
InChIKeyKPSHMGGUUMPRFR-IFJNFQAOSA-N
MW402.56 g/mol
LogP-0.42
Rot. Bonds8

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

(1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 173118512) has the molecular formula C18H34N4O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is (1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name(1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
PubChem CID173118512
Molecular FormulaC18H34N4O4S
Molecular Weight402.56 g/mol
Exact Mass402.23
IUPAC Name(1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCCCS(=O)(=O)N1CCN(CC(O)CN2[C@@H]3CCC[C@]2(C(N)=O)CC3)CC1
InChIInChI=1S/C18H34N4O4S/c1-2-12-27(25,26)21-10-8-20(9-11-21)13-16(23)14-22-15-4-3-6-18(22,7-5-15)17(19)24/h15-16,23H,2-14H2,1H3,(H2,19,24)/t15-,16?,18-/m1/s1
InChIKeyKPSHMGGUUMPRFR-IFJNFQAOSA-N
XLogP-0.42
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,5R)-8-[(2R)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173027286
(1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173118417
8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173152715
(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
(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
2-methyl-3-(4-propylsulfonylpiperazin-1-yl)propan-1-amine
CID 43252310
(1S,5R)-8-[2-[(3R)-3-(methanesulfonamido)piperidin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173098922
1-propylsulfonylpiperidine-4-carboxamide
CID 6473107
(1R)-8-[2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173152433
1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane
CID 95751498

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of (1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (CID 173118512) is (1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for (1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for (1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is CCCS(=O)(=O)N1CCN(CC(O)CN2[C@@H]3CCC[C@]2(C(N)=O)CC3)CC1.
What is the InChIKey of (1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is KPSHMGGUUMPRFR-IFJNFQAOSA-N. The full InChI is InChI=1S/C18H34N4O4S/c1-2-12-27(25,26)21-10-8-20(9-11-21)13-16(23)14-22-15-4-3-6-18(22,7-5-15)17(19)24/h15-16,23H,2-14H2,1H3,(H2,19,24)/t15-,16?,18-/m1/s1.
What are the key properties of (1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
(1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 402.56 g/mol, XLogP of -0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-8-[2-hydroxy-3-(4-propylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 173118512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).