3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine

C17H22N6O3S — CID 129335470

IUPAC3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine
SMILESCCc1noc2ncc(S(=O)(=O)N3CCN(CC)[C@H](c4ncc[nH]4)C3)cc12
InChIInChI=1S/C17H22N6O3S/c1-3-14-13-9-12(10-20-17(13)26-21-14)27(24,25)23-8-7-22(4-2)15(11-23)16-18-5-6-19-16/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyPFFSQIFPKMFDCM-HNNXBMFYSA-N
MW390.47 g/mol
LogP1.58
Rot. Bonds5

About 3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine

3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine (PubChem CID 129335470) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine
PubChem CID129335470
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine
SMILESCCc1noc2ncc(S(=O)(=O)N3CCN(CC)[C@H](c4ncc[nH]4)C3)cc12
InChIInChI=1S/C17H22N6O3S/c1-3-14-13-9-12(10-20-17(13)26-21-14)27(24,25)23-8-7-22(4-2)15(11-23)16-18-5-6-19-16/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyPFFSQIFPKMFDCM-HNNXBMFYSA-N
XLogP1.58
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine
CID 129332574
(2R)-4-[(6-ethoxy-3-pyridinyl)sulfonyl]-1-ethyl-2-(1H-imidazol-2-yl)piperazine
CID 129333564
5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129329285
6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one
CID 129336647
1-[(3-ethyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-N-methylpiperidin-4-amine
CID 120875109
2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 128997381
3-ethyl-5-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-[1,2]oxazolo[5,4-b]pyridine
CID 75507090
1-[(3-ethyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-3,3-dimethylpiperidin-4-amine
CID 120877024
(2S)-1-ethyl-2-(1H-imidazol-2-yl)-4-(oxan-4-ylmethylsulfonyl)piperazine
CID 129340949
(2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine
CID 129341120
2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile
CID 129334015
[1-[(3-ethyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]piperidin-2-yl]methanamine;hydrochloride
CID 120874752

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine?
The IUPAC name of 3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine (CID 129335470) is 3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine?
The canonical SMILES for 3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine is CCc1noc2ncc(S(=O)(=O)N3CCN(CC)[C@H](c4ncc[nH]4)C3)cc12.
What is the InChIKey of 3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine?
The InChIKey is PFFSQIFPKMFDCM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-3-14-13-9-12(10-20-17(13)26-21-14)27(24,25)23-8-7-22(4-2)15(11-23)16-18-5-6-19-16/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of 3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine?
3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine has a molecular weight of 390.47 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 129335470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).