1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone

C19H26N4OS — CID 95617572

IUPAC1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone
SMILESCC(=O)N1CCCCC[C@H]1C1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C19H26N4OS/c1-14(24)23-9-4-2-3-5-17(23)15-6-10-22(11-7-15)19-18-16(8-12-25-18)20-13-21-19/h8,12-13,15,17H,2-7,9-11H2,1H3/t17-/m0/s1
InChIKeyLXIGIRJULOVLOW-KRWDZBQOSA-N
MW358.51 g/mol
LogP3.70
Rot. Bonds2

About 1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone

1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone (PubChem CID 95617572) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone
PubChem CID95617572
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone
SMILESCC(=O)N1CCCCC[C@H]1C1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C19H26N4OS/c1-14(24)23-9-4-2-3-5-17(23)15-6-10-22(11-7-15)19-18-16(8-12-25-18)20-13-21-19/h8,12-13,15,17H,2-7,9-11H2,1H3/t17-/m0/s1
InChIKeyLXIGIRJULOVLOW-KRWDZBQOSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone with MolForge

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Related Compounds

4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783787
4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783789
[(3S)-3-methylpiperidin-1-yl]-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methanone
CID 36835902
4-[4-(oxolan-2-yl)piperidin-1-yl]thieno[3,2-d]pyrimidine
CID 136534406
2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide
CID 56803836
N-butyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxamide
CID 36790347
pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone
CID 95558166
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 119884652
1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone
CID 97129327
1-[(2R)-2-[(2R)-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95315326
N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid
CID 171709970
1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 110873227

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone (CID 95617572) is 1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone is CC(=O)N1CCCCC[C@H]1C1CCN(c2ncnc3ccsc23)CC1.
What is the InChIKey of 1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone?
The InChIKey is LXIGIRJULOVLOW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-14(24)23-9-4-2-3-5-17(23)15-6-10-22(11-7-15)19-18-16(8-12-25-18)20-13-21-19/h8,12-13,15,17H,2-7,9-11H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone?
1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone has a molecular weight of 358.51 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone is sourced from PubChem (CID 95617572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).