[(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone

C16H19N3O2S — CID 124979488

IUPAC[(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone
SMILESCc1ccc(C[C@@H]2COCCN(C(=O)c3cncs3)C2)nc1
InChIInChI=1S/C16H19N3O2S/c1-12-2-3-14(18-7-12)6-13-9-19(4-5-21-10-13)16(20)15-8-17-11-22-15/h2-3,7-8,11,13H,4-6,9-10H2,1H3/t13-/m0/s1
InChIKeyMBQHCEQYIPJBQY-ZDUSSCGKSA-N
MW317.41 g/mol
LogP2.18
Rot. Bonds3

About [(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone

[(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 124979488) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is [(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID124979488
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name[(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone
SMILESCc1ccc(C[C@@H]2COCCN(C(=O)c3cncs3)C2)nc1
InChIInChI=1S/C16H19N3O2S/c1-12-2-3-14(18-7-12)6-13-9-19(4-5-21-10-13)16(20)15-8-17-11-22-15/h2-3,7-8,11,13H,4-6,9-10H2,1H3/t13-/m0/s1
InChIKeyMBQHCEQYIPJBQY-ZDUSSCGKSA-N
XLogP2.18
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone with MolForge

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Related Compounds

(4-methylphenyl)-[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methanone
CID 130315755
[(2S)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]-(1,3-thiazol-5-yl)methanone
CID 124977291
(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848128
(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989259
[(2S)-2-(4,6-dimethylpyrimidin-2-yl)morpholin-4-yl]-(1,3-thiazol-5-yl)methanone
CID 124971089
pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848103
5-[[4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 110269713
[(2S)-2-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]-(1,3-thiazol-5-yl)methanone
CID 125021403
6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 95842641
[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-4-ylmethanone
CID 124943621
1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone
CID 95848064
[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
CID 124962566

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone (CID 124979488) is [(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone is Cc1ccc(C[C@@H]2COCCN(C(=O)c3cncs3)C2)nc1.
What is the InChIKey of [(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is MBQHCEQYIPJBQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-12-2-3-14(18-7-12)6-13-9-19(4-5-21-10-13)16(20)15-8-17-11-22-15/h2-3,7-8,11,13H,4-6,9-10H2,1H3/t13-/m0/s1.
What are the key properties of [(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone?
[(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 317.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 124979488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).