N-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C23H26N6O2S — CID 88974571

IUPACN-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESC=C(C)[C@H](NC(=O)c1nc(-c2ccccc2)n2c1CN(Cc1nccs1)CC2)C(=O)NC
InChIInChI=1S/C23H26N6O2S/c1-15(2)19(22(30)24-3)27-23(31)20-17-13-28(14-18-25-9-12-32-18)10-11-29(17)21(26-20)16-7-5-4-6-8-16/h4-9,12,19H,1,10-11,13-14H2,2-3H3,(H,24,30)(H,27,31)/t19-/m0/s1
InChIKeyQQOAYYBWVDUSCX-IBGZPJMESA-N
MW450.57 g/mol
LogP2.44
Rot. Bonds7

About N-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

N-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 88974571) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID88974571
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC NameN-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESC=C(C)[C@H](NC(=O)c1nc(-c2ccccc2)n2c1CN(Cc1nccs1)CC2)C(=O)NC
InChIInChI=1S/C23H26N6O2S/c1-15(2)19(22(30)24-3)27-23(31)20-17-13-28(14-18-25-9-12-32-18)10-11-29(17)21(26-20)16-7-5-4-6-8-16/h4-9,12,19H,1,10-11,13-14H2,2-3H3,(H,24,30)(H,27,31)/t19-/m0/s1
InChIKeyQQOAYYBWVDUSCX-IBGZPJMESA-N
XLogP2.44
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 88974571) is N-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is C=C(C)[C@H](NC(=O)c1nc(-c2ccccc2)n2c1CN(Cc1nccs1)CC2)C(=O)NC.
What is the InChIKey of N-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is QQOAYYBWVDUSCX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-15(2)19(22(30)24-3)27-23(31)20-17-13-28(14-18-25-9-12-32-18)10-11-29(17)21(26-20)16-7-5-4-6-8-16/h4-9,12,19H,1,10-11,13-14H2,2-3H3,(H,24,30)(H,27,31)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
N-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-(methylamino)-1-oxobut-3-en-2-yl]-3-phenyl-7-(1,3-thiazol-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 88974571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).