[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone

C18H19N3O3S — CID 118069534

IUPAC[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone
SMILESCc1noc(C)c1-c1cnc2[nH]cc(C(=O)C3CCS(=O)CC3)c2c1
InChIInChI=1S/C18H19N3O3S/c1-10-16(11(2)24-21-10)13-7-14-15(9-20-18(14)19-8-13)17(22)12-3-5-25(23)6-4-12/h7-9,12H,3-6H2,1-2H3,(H,19,20)
InChIKeyOQBAKYUJQLHRMC-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.18
Rot. Bonds3

About [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone

[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone (PubChem CID 118069534) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone.

Molecular Properties

Compound Name[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone
PubChem CID118069534
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone
SMILESCc1noc(C)c1-c1cnc2[nH]cc(C(=O)C3CCS(=O)CC3)c2c1
InChIInChI=1S/C18H19N3O3S/c1-10-16(11(2)24-21-10)13-7-14-15(9-20-18(14)19-8-13)17(22)12-3-5-25(23)6-4-12/h7-9,12H,3-6H2,1-2H3,(H,19,20)
InChIKeyOQBAKYUJQLHRMC-UHFFFAOYSA-N
XLogP3.18
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone?
The IUPAC name of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone (CID 118069534) is [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone.
What is the SMILES notation for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone?
The canonical SMILES for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone is Cc1noc(C)c1-c1cnc2[nH]cc(C(=O)C3CCS(=O)CC3)c2c1.
What is the InChIKey of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone?
The InChIKey is OQBAKYUJQLHRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-10-16(11(2)24-21-10)13-7-14-15(9-20-18(14)19-8-13)17(22)12-3-5-25(23)6-4-12/h7-9,12H,3-6H2,1-2H3,(H,19,20).
What are the key properties of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone?
[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone has a molecular weight of 357.44 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1-oxothian-4-yl)methanone is sourced from PubChem (CID 118069534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).