(NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide

C12H15N3O2S — CID 165403076

IUPAC(NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide
SMILESCc1noc2cnc(/C=N/[S@](=O)C(C)(C)C)cc12
InChIInChI=1S/C12H15N3O2S/c1-8-10-5-9(13-7-11(10)17-15-8)6-14-18(16)12(2,3)4/h5-7H,1-4H3/b14-6+/t18-/m1/s1
InChIKeyPTAAKCDPNUGQDN-KRPRSCCNSA-N
MW265.34 g/mol
LogP2.41
Rot. Bonds2

About (NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide (PubChem CID 165403076) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide
PubChem CID165403076
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name(NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide
SMILESCc1noc2cnc(/C=N/[S@](=O)C(C)(C)C)cc12
InChIInChI=1S/C12H15N3O2S/c1-8-10-5-9(13-7-11(10)17-15-8)6-14-18(16)12(2,3)4/h5-7H,1-4H3/b14-6+/t18-/m1/s1
InChIKeyPTAAKCDPNUGQDN-KRPRSCCNSA-N
XLogP2.41
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide (CID 165403076) is (NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide is Cc1noc2cnc(/C=N/[S@](=O)C(C)(C)C)cc12.
What is the InChIKey of (NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide?
The InChIKey is PTAAKCDPNUGQDN-KRPRSCCNSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8-10-5-9(13-7-11(10)17-15-8)6-14-18(16)12(2,3)4/h5-7H,1-4H3/b14-6+/t18-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide has a molecular weight of 265.34 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide is sourced from PubChem (CID 165403076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).