(2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one

C23H32N4OS — CID 164610108

IUPAC(2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one
SMILESCN[C@@H](CS)C(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1
InChIInChI=1S/C23H32N4OS/c1-24-20(16-29)23(28)27-13-12-26-15-19(18-10-6-3-7-11-18)25-22(26)21(27)14-17-8-4-2-5-9-17/h3,6-7,10-11,15,17,20-21,24,29H,2,4-5,8-9,12-14,16H2,1H3/t20-,21-/m0/s1
InChIKeyGIPFRRPPADPWBF-SFTDATJTSA-N
MW412.60 g/mol
LogP3.92
Rot. Bonds6

About (2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one

(2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one (PubChem CID 164610108) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is (2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one
PubChem CID164610108
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name(2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one
SMILESCN[C@@H](CS)C(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1
InChIInChI=1S/C23H32N4OS/c1-24-20(16-29)23(28)27-13-12-26-15-19(18-10-6-3-7-11-18)25-22(26)21(27)14-17-8-4-2-5-9-17/h3,6-7,10-11,15,17,20-21,24,29H,2,4-5,8-9,12-14,16H2,1H3/t20-,21-/m0/s1
InChIKeyGIPFRRPPADPWBF-SFTDATJTSA-N
XLogP3.92
TPSA50.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one?
The IUPAC name of (2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one (CID 164610108) is (2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one is CN[C@@H](CS)C(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1.
What is the InChIKey of (2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one?
The InChIKey is GIPFRRPPADPWBF-SFTDATJTSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-24-20(16-29)23(28)27-13-12-26-15-19(18-10-6-3-7-11-18)25-22(26)21(27)14-17-8-4-2-5-9-17/h3,6-7,10-11,15,17,20-21,24,29H,2,4-5,8-9,12-14,16H2,1H3/t20-,21-/m0/s1.
What are the key properties of (2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one?
(2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one has a molecular weight of 412.60 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-(methylamino)-3-sulfanylpropan-1-one is sourced from PubChem (CID 164610108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).