(2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one

C22H30N4O2S — CID 11560683

IUPAC(2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one
SMILESCOc1ccccc1-c1cn2c(n1)C(C1CCCCC1)N(C(=O)[C@@H](N)CS)CC2
InChIInChI=1S/C22H30N4O2S/c1-28-19-10-6-5-9-16(19)18-13-25-11-12-26(22(27)17(23)14-29)20(21(25)24-18)15-7-3-2-4-8-15/h5-6,9-10,13,15,17,20,29H,2-4,7-8,11-12,14,23H2,1H3/t17-,20?/m0/s1
InChIKeyOZMNXWXJWGFZKF-DIMJTDRSSA-N
MW414.58 g/mol
LogP3.28
Rot. Bonds5

About (2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one

(2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one (PubChem CID 11560683) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is (2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one
PubChem CID11560683
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name(2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one
SMILESCOc1ccccc1-c1cn2c(n1)C(C1CCCCC1)N(C(=O)[C@@H](N)CS)CC2
InChIInChI=1S/C22H30N4O2S/c1-28-19-10-6-5-9-16(19)18-13-25-11-12-26(22(27)17(23)14-29)20(21(25)24-18)15-7-3-2-4-8-15/h5-6,9-10,13,15,17,20,29H,2-4,7-8,11-12,14,23H2,1H3/t17-,20?/m0/s1
InChIKeyOZMNXWXJWGFZKF-DIMJTDRSSA-N
XLogP3.28
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one?
The IUPAC name of (2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one (CID 11560683) is (2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for (2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one is COc1ccccc1-c1cn2c(n1)C(C1CCCCC1)N(C(=O)[C@@H](N)CS)CC2.
What is the InChIKey of (2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one?
The InChIKey is OZMNXWXJWGFZKF-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-28-19-10-6-5-9-16(19)18-13-25-11-12-26(22(27)17(23)14-29)20(21(25)24-18)15-7-3-2-4-8-15/h5-6,9-10,13,15,17,20,29H,2-4,7-8,11-12,14,23H2,1H3/t17-,20?/m0/s1.
What are the key properties of (2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one?
(2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one has a molecular weight of 414.58 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[8-cyclohexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 11560683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).