N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide

C24H33N5O3 — CID 93156617

IUPACN-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
SMILESCC[C@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(C)=O
InChIInChI=1S/C24H33N5O3/c1-5-18(2)29(19(3)30)17-24(31)28-14-6-13-27(15-16-28)23-12-11-22(25-26-23)20-7-9-21(32-4)10-8-20/h7-12,18H,5-6,13-17H2,1-4H3/t18-/m0/s1
InChIKeyJLVVTIAFVDQAOA-SFHVURJKSA-N
MW439.56 g/mol
LogP2.84
Rot. Bonds7

About N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide

N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide (PubChem CID 93156617) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
PubChem CID93156617
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC NameN-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
SMILESCC[C@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(C)=O
InChIInChI=1S/C24H33N5O3/c1-5-18(2)29(19(3)30)17-24(31)28-14-6-13-27(15-16-28)23-12-11-22(25-26-23)20-7-9-21(32-4)10-8-20/h7-12,18H,5-6,13-17H2,1-4H3/t18-/m0/s1
InChIKeyJLVVTIAFVDQAOA-SFHVURJKSA-N
XLogP2.84
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156626
N-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 42832729
N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156632
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide
CID 46001372
N-[(2S)-butan-2-yl]-3-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156581
2-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)acetamide
CID 42832718
N-[(2R)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93158116
N-[(2S)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93158117
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 98435449
1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
CID 93158157
1-butan-2-yl-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
CID 46002748
N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 42832697

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide (CID 93156617) is N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide is CC[C@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(C)=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?
The InChIKey is JLVVTIAFVDQAOA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-5-18(2)29(19(3)30)17-24(31)28-14-6-13-27(15-16-28)23-12-11-22(25-26-23)20-7-9-21(32-4)10-8-20/h7-12,18H,5-6,13-17H2,1-4H3/t18-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide has a molecular weight of 439.56 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 93156617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).