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

C18H34N4O4S — CID 173118417

IUPAC(1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCC(C)S(=O)(=O)N1CCN(CC(O)CN2[C@@H]3CCC[C@@]2(C(N)=O)CC3)CC1
InChIInChI=1S/C18H34N4O4S/c1-14(2)27(25,26)21-10-8-20(9-11-21)12-16(23)13-22-15-4-3-6-18(22,7-5-15)17(19)24/h14-16,23H,3-13H2,1-2H3,(H2,19,24)/t15-,16?,18+/m1/s1
InChIKeyRDNOMRRFNDMYQS-AGPBCMBSSA-N
MW402.56 g/mol
LogP-0.42
Rot. Bonds7

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

(1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 173118417) has the molecular formula C18H34N4O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
PubChem CID173118417
Molecular FormulaC18H34N4O4S
Molecular Weight402.56 g/mol
Exact Mass402.23
IUPAC Name(1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCC(C)S(=O)(=O)N1CCN(CC(O)CN2[C@@H]3CCC[C@@]2(C(N)=O)CC3)CC1
InChIInChI=1S/C18H34N4O4S/c1-14(2)27(25,26)21-10-8-20(9-11-21)12-16(23)13-22-15-4-3-6-18(22,7-5-15)17(19)24/h14-16,23H,3-13H2,1-2H3,(H2,19,24)/t15-,16?,18+/m1/s1
InChIKeyRDNOMRRFNDMYQS-AGPBCMBSSA-N
XLogP-0.42
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (CID 173118417) is (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is CC(C)S(=O)(=O)N1CCN(CC(O)CN2[C@@H]3CCC[C@@]2(C(N)=O)CC3)CC1.
What is the InChIKey of (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is RDNOMRRFNDMYQS-AGPBCMBSSA-N. The full InChI is InChI=1S/C18H34N4O4S/c1-14(2)27(25,26)21-10-8-20(9-11-21)12-16(23)13-22-15-4-3-6-18(22,7-5-15)17(19)24/h14-16,23H,3-13H2,1-2H3,(H2,19,24)/t15-,16?,18+/m1/s1.
What are the key properties of (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
(1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 402.56 g/mol, XLogP of -0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[2-hydroxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 173118417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).