1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate

C20H26N4O3S — CID 25006587

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1nc(NCCO)sc1-c1ccccc1)OCC12CCN(CC1)CC2
InChIInChI=1S/C20H26N4O3S/c25-13-9-21-18-22-17(16(28-18)15-4-2-1-3-5-15)23-19(26)27-14-20-6-10-24(11-7-20)12-8-20/h1-5,25H,6-14H2,(H,21,22)(H,23,26)
InChIKeyPQTRXPDRBGGTJY-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.25
Rot. Bonds7

About 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate

1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate (PubChem CID 25006587) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate
PubChem CID25006587
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1nc(NCCO)sc1-c1ccccc1)OCC12CCN(CC1)CC2
InChIInChI=1S/C20H26N4O3S/c25-13-9-21-18-22-17(16(28-18)15-4-2-1-3-5-15)23-19(26)27-14-20-6-10-24(11-7-20)12-8-20/h1-5,25H,6-14H2,(H,21,22)(H,23,26)
InChIKeyPQTRXPDRBGGTJY-UHFFFAOYSA-N
XLogP3.25
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate (CID 25006587) is 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate is O=C(Nc1nc(NCCO)sc1-c1ccccc1)OCC12CCN(CC1)CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate?
The InChIKey is PQTRXPDRBGGTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c25-13-9-21-18-22-17(16(28-18)15-4-2-1-3-5-15)23-19(26)27-14-20-6-10-24(11-7-20)12-8-20/h1-5,25H,6-14H2,(H,21,22)(H,23,26).
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate?
1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate has a molecular weight of 402.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-ylmethyl N-[2-(2-hydroxyethylamino)-5-phenyl-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 25006587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).