4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide

C17H26N6O2 — CID 94031653

IUPAC4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)CC1
InChIInChI=1S/C17H26N6O2/c1-14(24)21-9-4-10-22(12-11-21)17(25)20-15-5-2-8-23(13-15)16-18-6-3-7-19-16/h3,6-7,15H,2,4-5,8-13H2,1H3,(H,20,25)/t15-/m1/s1
InChIKeyOZCNFJTUSYIXFS-OAHLLOKOSA-N
MW346.44 g/mol
LogP0.71
Rot. Bonds2

About 4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide

4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide (PubChem CID 94031653) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide
PubChem CID94031653
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)CC1
InChIInChI=1S/C17H26N6O2/c1-14(24)21-9-4-10-22(12-11-21)17(25)20-15-5-2-8-23(13-15)16-18-6-3-7-19-16/h3,6-7,15H,2,4-5,8-13H2,1H3,(H,20,25)/t15-/m1/s1
InChIKeyOZCNFJTUSYIXFS-OAHLLOKOSA-N
XLogP0.71
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-(2-hydroxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide
CID 55809308
N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119066540
N-cycloheptyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108990409
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 79024327
(2R)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 119857933
3-amino-2-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide;dihydrochloride
CID 120503187
2-(aminomethyl)-3-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 65224744
(2R)-2-pyrazol-1-yl-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 95134540
3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 42463875
3-methylsulfanyl-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 42463878
(2S,3S)-2-amino-3-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)pentanamide
CID 61179360
2-ethoxy-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide
CID 60793288

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide (CID 94031653) is 4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)CC1.
What is the InChIKey of 4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is OZCNFJTUSYIXFS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-14(24)21-9-4-10-22(12-11-21)17(25)20-15-5-2-8-23(13-15)16-18-6-3-7-19-16/h3,6-7,15H,2,4-5,8-13H2,1H3,(H,20,25)/t15-/m1/s1.
What are the key properties of 4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide?
4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 346.44 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 94031653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).