N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C23H33N5O4S — CID 66931916

IUPACN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(S(=O)(=O)C(C)C)CC2)C(C)(C)C
InChIInChI=1S/C23H33N5O4S/c1-15(2)33(31,32)27-12-13-28-17(14-27)18(25-20(28)16-10-8-7-9-11-16)21(29)26-19(22(30)24-6)23(3,4)5/h7-11,15,19H,12-14H2,1-6H3,(H,24,30)(H,26,29)
InChIKeyYREKACUUOFNJPH-UHFFFAOYSA-N
MW475.62 g/mol
LogP1.99
Rot. Bonds6

About N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 66931916) has the molecular formula C23H33N5O4S and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID66931916
Molecular FormulaC23H33N5O4S
Molecular Weight475.62 g/mol
Exact Mass475.23
IUPAC NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(S(=O)(=O)C(C)C)CC2)C(C)(C)C
InChIInChI=1S/C23H33N5O4S/c1-15(2)33(31,32)27-12-13-28-17(14-27)18(25-20(28)16-10-8-7-9-11-16)21(29)26-19(22(30)24-6)23(3,4)5/h7-11,15,19H,12-14H2,1-6H3,(H,24,30)(H,26,29)
InChIKeyYREKACUUOFNJPH-UHFFFAOYSA-N
XLogP1.99
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-(Dimethylamino)ethyl)-N-methyl-4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)benzenesulfonamide
CID 122978
1-Allyl-3,7-dimethyl-8-sulfophenylxanthine
CID 1365
N-[2-(dimethylamino)ethyl]-4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)benzenesulfonamide
CID 15587312
Benzenesulfonamide, N-(3-(dimethylamino)propyl)-4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)-
CID 178823
N-[4-(dimethylamino)butyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonamide;hydrochloride
CID 13525080
2-[5-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]-4-methylimidazol-1-yl]-N-piperidin-3-ylacetamide
CID 44453288
N-[3-(dimethylamino)propyl]-4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]benzenesulfonamide;hydrochloride
CID 13525078
3-(1,3-diethyl-2,3,6,7-tetrahydro-2,6-dioxo-1H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 15587303
4-(1,3-Diethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-N-(2-dimethylamino-ethyl)-benzenesulfonamide
CID 15587304
4-(1,3-Diethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-N-(3-dimethylamino-propyl)-benzenesulfonamide
CID 15587305
(S)-N-(3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-8-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 25132791
3-Butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione
CID 2998035

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 66931916) is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is CNC(=O)C(NC(=O)c1nc(-c2ccccc2)n2c1CN(S(=O)(=O)C(C)C)CC2)C(C)(C)C.
What is the InChIKey of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is YREKACUUOFNJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4S/c1-15(2)33(31,32)27-12-13-28-17(14-27)18(25-20(28)16-10-8-7-9-11-16)21(29)26-19(22(30)24-6)23(3,4)5/h7-11,15,19H,12-14H2,1-6H3,(H,24,30)(H,26,29).
What are the key properties of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-phenyl-7-propan-2-ylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 66931916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).