1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one

C22H25N5OS — CID 52908937

IUPAC1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one
SMILESO=C1CCCCCN1C[C@H](NCc1csc(-c2ncccn2)n1)c1ccccc1
InChIInChI=1S/C22H25N5OS/c28-20-10-5-2-6-13-27(20)15-19(17-8-3-1-4-9-17)25-14-18-16-29-22(26-18)21-23-11-7-12-24-21/h1,3-4,7-9,11-12,16,19,25H,2,5-6,10,13-15H2/t19-/m0/s1
InChIKeyXQASSOQIUFUPNC-IBGZPJMESA-N
MW407.54 g/mol
LogP3.83
Rot. Bonds7

About 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one

1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one (PubChem CID 52908937) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one
PubChem CID52908937
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one
SMILESO=C1CCCCCN1C[C@H](NCc1csc(-c2ncccn2)n1)c1ccccc1
InChIInChI=1S/C22H25N5OS/c28-20-10-5-2-6-13-27(20)15-19(17-8-3-1-4-9-17)25-14-18-16-29-22(26-18)21-23-11-7-12-24-21/h1,3-4,7-9,11-12,16,19,25H,2,5-6,10,13-15H2/t19-/m0/s1
InChIKeyXQASSOQIUFUPNC-IBGZPJMESA-N
XLogP3.83
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one?
The IUPAC name of 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one (CID 52908937) is 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one.
What is the SMILES notation for 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one?
The canonical SMILES for 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one is O=C1CCCCCN1C[C@H](NCc1csc(-c2ncccn2)n1)c1ccccc1.
What is the InChIKey of 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one?
The InChIKey is XQASSOQIUFUPNC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N5OS/c28-20-10-5-2-6-13-27(20)15-19(17-8-3-1-4-9-17)25-14-18-16-29-22(26-18)21-23-11-7-12-24-21/h1,3-4,7-9,11-12,16,19,25H,2,5-6,10,13-15H2/t19-/m0/s1.
What are the key properties of 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one?
1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one has a molecular weight of 407.54 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one is sourced from PubChem (CID 52908937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).