3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole

C19H19N5O3S2 — CID 95108581

IUPAC3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CC[C@H](n2c(-c3cccs3)nc3cccnc32)C1
InChIInChI=1S/C19H19N5O3S2/c1-12-17(13(2)27-22-12)29(25,26)23-9-7-14(11-23)24-18-15(5-3-8-20-18)21-19(24)16-6-4-10-28-16/h3-6,8,10,14H,7,9,11H2,1-2H3/t14-/m0/s1
InChIKeyXLSDNJRWYLAVRY-AWEZNQCLSA-N
MW429.53 g/mol
LogP3.40
Rot. Bonds4

About 3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole

3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 95108581) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
PubChem CID95108581
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Name3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CC[C@H](n2c(-c3cccs3)nc3cccnc32)C1
InChIInChI=1S/C19H19N5O3S2/c1-12-17(13(2)27-22-12)29(25,26)23-9-7-14(11-23)24-18-15(5-3-8-20-18)21-19(24)16-6-4-10-28-16/h3-6,8,10,14H,7,9,11H2,1-2H3/t14-/m0/s1
InChIKeyXLSDNJRWYLAVRY-AWEZNQCLSA-N
XLogP3.40
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,5-dimethyl-4-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 95108530
3-(1-methylpyrrolidin-3-yl)-2-thiophen-2-ylimidazo[4,5-b]pyridine
CID 117164168
2-thiophen-3-yl-3-[(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]imidazo[4,5-b]pyridine
CID 97416512
2-ethyl-3-[(3R)-1-thiophen-2-ylsulfonylpyrrolidin-3-yl]imidazo[4,5-b]pyridine
CID 97416498
N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 53022535
2-methyl-3-[(3R)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]imidazo[4,5-b]pyridine
CID 97416502
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191681
3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-(furan-3-yl)imidazo[4,5-b]pyridine
CID 87050950
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]thiophene-2-carboxamide
CID 108562023
2-methyl-3-(1-propylsulfonylpyrrolidin-3-yl)imidazo[4,5-b]pyridine
CID 83275948
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)piperidine-3-carboxamide
CID 60563323
3,5-dimethyl-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 17060357

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole (CID 95108581) is 3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CC[C@H](n2c(-c3cccs3)nc3cccnc32)C1.
What is the InChIKey of 3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is XLSDNJRWYLAVRY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-12-17(13(2)27-22-12)29(25,26)23-9-7-14(11-23)24-18-15(5-3-8-20-18)21-19(24)16-6-4-10-28-16/h3-6,8,10,14H,7,9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 429.53 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(3S)-3-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 95108581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).