(6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine

C42H44N8O2S — CID 159601938

IUPAC(6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine
SMILESC1CCNCC1.[H]/N=C1\N(C)C(=O)C[C@@](C)(c2cc(-c3cccnc3)cs2)N1c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1
InChIInChI=1S/C37H33N7O2S.C5H11N/c1-36(31-20-27(24-47-31)26-12-10-18-40-22-26)21-32(45)42(2)35(39)44(36)30-17-9-11-25(19-30)23-43-33(46)37(41-34(43)38,28-13-5-3-6-14-28)29-15-7-4-8-16-29;1-2-4-6-5-3-1/h3-20,22,24,39H,21,23H2,1-2H3,(H2,38,41);6H,1-5H2/b39-35+;/t36-;/m0./s1
InChIKeyMLOYGXMCLKTRGA-XICVWMGFSA-N
MW724.94 g/mol
LogP6.69
Rot. Bonds7

About (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine

(6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine (PubChem CID 159601938) has the molecular formula C42H44N8O2S and a molecular weight of 724.94 g/mol. Its IUPAC name is (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine.

Molecular Properties

Compound Name(6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine
PubChem CID159601938
Molecular FormulaC42H44N8O2S
Molecular Weight724.94 g/mol
Exact Mass724.33
IUPAC Name(6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine
SMILESC1CCNCC1.[H]/N=C1\N(C)C(=O)C[C@@](C)(c2cc(-c3cccnc3)cs2)N1c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1
InChIInChI=1S/C37H33N7O2S.C5H11N/c1-36(31-20-27(24-47-31)26-12-10-18-40-22-26)21-32(45)42(2)35(39)44(36)30-17-9-11-25(19-30)23-43-33(46)37(41-34(43)38,28-13-5-3-6-14-28)29-15-7-4-8-16-29;1-2-4-6-5-3-1/h3-20,22,24,39H,21,23H2,1-2H3,(H2,38,41);6H,1-5H2/b39-35+;/t36-;/m0./s1
InChIKeyMLOYGXMCLKTRGA-XICVWMGFSA-N
XLogP6.69
TPSA131.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.94
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine?
The IUPAC name of (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine (CID 159601938) is (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine.
What is the SMILES notation for (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine?
The canonical SMILES for (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine is C1CCNCC1.[H]/N=C1\N(C)C(=O)C[C@@](C)(c2cc(-c3cccnc3)cs2)N1c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.
What is the InChIKey of (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine?
The InChIKey is MLOYGXMCLKTRGA-XICVWMGFSA-N. The full InChI is InChI=1S/C37H33N7O2S.C5H11N/c1-36(31-20-27(24-47-31)26-12-10-18-40-22-26)21-32(45)42(2)35(39)44(36)30-17-9-11-25(19-30)23-43-33(46)37(41-34(43)38,28-13-5-3-6-14-28)29-15-7-4-8-16-29;1-2-4-6-5-3-1/h3-20,22,24,39H,21,23H2,1-2H3,(H2,38,41);6H,1-5H2/b39-35+;/t36-;/m0./s1.
What are the key properties of (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine?
(6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine has a molecular weight of 724.94 g/mol, XLogP of 6.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one;piperidine is sourced from PubChem (CID 159601938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).