1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one

C18H27N5O2 — CID 97203838

IUPAC1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](C(=O)N2CCCN(c3ncccn3)CC2)C1
InChIInChI=1S/C18H27N5O2/c1-2-16(24)23-9-3-6-15(14-23)17(25)21-10-5-11-22(13-12-21)18-19-7-4-8-20-18/h4,7-8,15H,2-3,5-6,9-14H2,1H3/t15-/m0/s1
InChIKeyAXTILYMBEIPROC-HNNXBMFYSA-N
MW345.45 g/mol
LogP1.16
Rot. Bonds3

About 1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one

1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one (PubChem CID 97203838) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one
PubChem CID97203838
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](C(=O)N2CCCN(c3ncccn3)CC2)C1
InChIInChI=1S/C18H27N5O2/c1-2-16(24)23-9-3-6-15(14-23)17(25)21-10-5-11-22(13-12-21)18-19-7-4-8-20-18/h4,7-8,15H,2-3,5-6,9-14H2,1H3/t15-/m0/s1
InChIKeyAXTILYMBEIPROC-HNNXBMFYSA-N
XLogP1.16
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

2,2-dimethyl-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 47985802
2,2,2-trifluoro-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344246
1-[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 55813432
[1-(1-pyrimidin-2-ylpiperidine-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134035000
(1-methylpyrrolidin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110855027
(1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55850146
[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 93069029
(3,5-dimethylpiperidin-1-yl)-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 42952772
(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 154820407
3-(1-methylpiperidin-3-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 72852191
3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 97189893
1-[(3R)-3-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 97279537

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one (CID 97203838) is 1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H](C(=O)N2CCCN(c3ncccn3)CC2)C1.
What is the InChIKey of 1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one?
The InChIKey is AXTILYMBEIPROC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-2-16(24)23-9-3-6-15(14-23)17(25)21-10-5-11-22(13-12-21)18-19-7-4-8-20-18/h4,7-8,15H,2-3,5-6,9-14H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one?
1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one has a molecular weight of 345.45 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97203838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).