[5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone

C12H17N3O2 — CID 113436167

IUPAC[5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
SMILESCNc1ccc(C(=O)N2CCCOCC2)nc1
InChIInChI=1S/C12H17N3O2/c1-13-10-3-4-11(14-9-10)12(16)15-5-2-7-17-8-6-15/h3-4,9,13H,2,5-8H2,1H3
InChIKeyPNBLQLJTXDORGX-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.99
Rot. Bonds2

About [5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone

[5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 113436167) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is [5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
PubChem CID113436167
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name[5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
SMILESCNc1ccc(C(=O)N2CCCOCC2)nc1
InChIInChI=1S/C12H17N3O2/c1-13-10-3-4-11(14-9-10)12(16)15-5-2-7-17-8-6-15/h3-4,9,13H,2,5-8H2,1H3
InChIKeyPNBLQLJTXDORGX-UHFFFAOYSA-N
XLogP0.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(methylamino)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 113436179
[2-(hydroxymethyl)morpholin-4-yl]-[5-(methylamino)-2-pyridinyl]methanone
CID 113436230
[5-(4-bromoanilino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 109184671
3-azaspiro[5.5]undecan-3-yl-[5-(methylamino)-2-pyridinyl]methanone
CID 104641203
[5-(2-morpholin-4-ylethylamino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181785
[5-(2-morpholin-4-ylethylamino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109182540
[4-(dimethylamino)piperidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone
CID 104640276
[5-(benzylamino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 109184568
4-[5-(methylamino)pyridine-2-carbonyl]morpholine-2-carbonitrile
CID 104641747
[5-(3-chloro-4-methylanilino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 109184666
methyl 2-[[6-(morpholine-4-carbonyl)-3-pyridinyl]amino]benzoate
CID 109184691
[5-(methylamino)-2-pyridinyl]-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102745621

Frequently Asked Questions

What is the IUPAC name of [5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone (CID 113436167) is [5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone is CNc1ccc(C(=O)N2CCCOCC2)nc1.
What is the InChIKey of [5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is PNBLQLJTXDORGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-13-10-3-4-11(14-9-10)12(16)15-5-2-7-17-8-6-15/h3-4,9,13H,2,5-8H2,1H3.
What are the key properties of [5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
[5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 235.29 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 113436167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).