(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

C21H24N4O3S2 — CID 41157226

IUPAC(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1cc(C)c2c(-c3ccccc3)nc(S[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)n2n1
InChIInChI=1S/C21H24N4O3S2/c1-13-11-14(2)24-25-19(13)18(16-7-5-4-6-8-16)23-21(25)29-15(3)20(26)22-17-9-10-30(27,28)12-17/h4-8,11,15,17H,9-10,12H2,1-3H3,(H,22,26)/t15-,17-/m0/s1
InChIKeyVXFHPEZEGSNUKO-RDJZCZTQSA-N
MW444.58 g/mol
LogP2.80
Rot. Bonds5

About (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 41157226) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID41157226
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1cc(C)c2c(-c3ccccc3)nc(S[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)n2n1
InChIInChI=1S/C21H24N4O3S2/c1-13-11-14(2)24-25-19(13)18(16-7-5-4-6-8-16)23-21(25)29-15(3)20(26)22-17-9-10-30(27,28)12-17/h4-8,11,15,17H,9-10,12H2,1-3H3,(H,22,26)/t15-,17-/m0/s1
InChIKeyVXFHPEZEGSNUKO-RDJZCZTQSA-N
XLogP2.80
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N,N-dimethylpropanamide
CID 60604418
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 41252869
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738844
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 9373491
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378540
N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 24591766
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 25356330
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24579333
(2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 25324921
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 27356562
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide
CID 38640155
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (CID 41157226) is (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is Cc1cc(C)c2c(-c3ccccc3)nc(S[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)n2n1.
What is the InChIKey of (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is VXFHPEZEGSNUKO-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-13-11-14(2)24-25-19(13)18(16-7-5-4-6-8-16)23-21(25)29-15(3)20(26)22-17-9-10-30(27,28)12-17/h4-8,11,15,17H,9-10,12H2,1-3H3,(H,22,26)/t15-,17-/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 444.58 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 41157226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).