N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

C22H30N6O — CID 119066540

IUPACN-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCCN(Cc2ccccc2)C1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C22H30N6O/c29-22(28-14-6-13-27(15-16-28)21-23-10-5-11-24-21)25-20-9-4-12-26(18-20)17-19-7-2-1-3-8-19/h1-3,5,7-8,10-11,20H,4,6,9,12-18H2,(H,25,29)
InChIKeyVWDATSXTSHWHFV-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.36
Rot. Bonds4

About N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 119066540) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
PubChem CID119066540
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC NameN-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCCN(Cc2ccccc2)C1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C22H30N6O/c29-22(28-14-6-13-27(15-16-28)21-23-10-5-11-24-21)25-20-9-4-12-26(18-20)17-19-7-2-1-3-8-19/h1-3,5,7-8,10-11,20H,4,6,9,12-18H2,(H,25,29)
InChIKeyVWDATSXTSHWHFV-UHFFFAOYSA-N
XLogP2.36
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-hydroxyphenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide
CID 55809308
4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide
CID 94031653
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
N-cycloheptyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108990409
N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
CID 126442251
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119074881
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
CID 122569694
N-(1-benzylpiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboxamide
CID 87007645
N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55850513
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
N-(1-benzylpiperidin-3-yl)-3-phenylpropanamide
CID 42958724

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide (CID 119066540) is N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide is O=C(NC1CCCN(Cc2ccccc2)C1)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is VWDATSXTSHWHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c29-22(28-14-6-13-27(15-16-28)21-23-10-5-11-24-21)25-20-9-4-12-26(18-20)17-19-7-2-1-3-8-19/h1-3,5,7-8,10-11,20H,4,6,9,12-18H2,(H,25,29).
What are the key properties of N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119066540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).