1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one

C17H24N4O2S — CID 94111290

IUPAC1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one
SMILESO=C(Cc1csc(N2CCNC2=O)n1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H24N4O2S/c22-15(20-7-5-12-3-1-2-4-13(12)10-20)9-14-11-24-17(19-14)21-8-6-18-16(21)23/h11-13H,1-10H2,(H,18,23)/t12-,13-/m0/s1
InChIKeyWZTHBNALLYNOPS-STQMWFEESA-N
MW348.47 g/mol
LogP2.25
Rot. Bonds3

About 1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one

1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one (PubChem CID 94111290) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one
PubChem CID94111290
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one
SMILESO=C(Cc1csc(N2CCNC2=O)n1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H24N4O2S/c22-15(20-7-5-12-3-1-2-4-13(12)10-20)9-14-11-24-17(19-14)21-8-6-18-16(21)23/h11-13H,1-10H2,(H,18,23)/t12-,13-/m0/s1
InChIKeyWZTHBNALLYNOPS-STQMWFEESA-N
XLogP2.25
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one?
The IUPAC name of 1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one (CID 94111290) is 1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one.
What is the SMILES notation for 1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one?
The canonical SMILES for 1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one is O=C(Cc1csc(N2CCNC2=O)n1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of 1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one?
The InChIKey is WZTHBNALLYNOPS-STQMWFEESA-N. The full InChI is InChI=1S/C17H24N4O2S/c22-15(20-7-5-12-3-1-2-4-13(12)10-20)9-14-11-24-17(19-14)21-8-6-18-16(21)23/h11-13H,1-10H2,(H,18,23)/t12-,13-/m0/s1.
What are the key properties of 1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one?
1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one has a molecular weight of 348.47 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one is sourced from PubChem (CID 94111290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).