1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone

C17H26N4O2S — CID 99995760

IUPAC1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCO[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C17H26N4O2S/c22-16(14-24-17-18-6-4-7-19-17)21-10-5-11-23-15(13-21)12-20-8-2-1-3-9-20/h4,6-7,15H,1-3,5,8-14H2/t15-/m0/s1
InChIKeyGEXCUBCTSGUDRG-HNNXBMFYSA-N
MW350.49 g/mol
LogP1.67
Rot. Bonds5

About 1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 99995760) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID99995760
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCO[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C17H26N4O2S/c22-16(14-24-17-18-6-4-7-19-17)21-10-5-11-23-15(13-21)12-20-8-2-1-3-9-20/h4,6-7,15H,1-3,5,8-14H2/t15-/m0/s1
InChIKeyGEXCUBCTSGUDRG-HNNXBMFYSA-N
XLogP1.67
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone with MolForge

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Related Compounds

[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 125159352
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284
5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid
CID 125435259
1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
CID 90653809
(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99945320
3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 131929706
(3-pyridin-2-yl-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125178364
3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99948365
(5-methyl-1,2-oxazol-4-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99975719
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 99929489
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99973661
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 99995760) is 1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)N1CCCO[C@@H](CN2CCCCC2)C1.
What is the InChIKey of 1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is GEXCUBCTSGUDRG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c22-16(14-24-17-18-6-4-7-19-17)21-10-5-11-23-15(13-21)12-20-8-2-1-3-9-20/h4,6-7,15H,1-3,5,8-14H2/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 350.49 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 99995760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).