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

C22H26N4O3S2 — CID 40966413

IUPAC(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESCc1cc(C)c2c(-c3ccccc3)nc(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2n1
InChIInChI=1S/C22H26N4O3S2/c1-14-12-15(2)24-26-20(14)19(17-8-6-5-7-9-17)23-22(26)30-16(3)21(27)25(4)18-10-11-31(28,29)13-18/h5-9,12,16,18H,10-11,13H2,1-4H3/t16-,18+/m0/s1
InChIKeyAASLLBMBBSCSMF-FUHWJXTLSA-N
MW458.61 g/mol
LogP3.14
Rot. Bonds5

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

(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 40966413) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID40966413
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESCc1cc(C)c2c(-c3ccccc3)nc(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2n1
InChIInChI=1S/C22H26N4O3S2/c1-14-12-15(2)24-26-20(14)19(17-8-6-5-7-9-17)23-22(26)30-16(3)21(27)25(4)18-10-11-31(28,29)13-18/h5-9,12,16,18H,10-11,13H2,1-4H3/t16-,18+/m0/s1
InChIKeyAASLLBMBBSCSMF-FUHWJXTLSA-N
XLogP3.14
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 41157226
2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N,N-dimethylpropanamide
CID 60604418
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide
CID 41252887
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 46625995
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
CID 60561640
(2R)-2-[1-(3-chlorophenyl)-5-phenylimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 25406685
(2R)-2-[1-(2,3-dimethylphenyl)-5-phenylimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 27980538
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24500646
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46620309
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 37292231
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8959651
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9379508

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 40966413) is (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is Cc1cc(C)c2c(-c3ccccc3)nc(S[C@@H](C)C(=O)N(C)[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-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is AASLLBMBBSCSMF-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-14-12-15(2)24-26-20(14)19(17-8-6-5-7-9-17)23-22(26)30-16(3)21(27)25(4)18-10-11-31(28,29)13-18/h5-9,12,16,18H,10-11,13H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 458.61 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 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-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 40966413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).