4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide

C19H25N5O3 — CID 125441151

IUPAC4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide
SMILESCN1CCOC[C@@H](CNC(=O)c2ccc(-c3cnn(CC(N)=O)c3)cc2)C1
InChIInChI=1S/C19H25N5O3/c1-23-6-7-27-13-14(10-23)8-21-19(26)16-4-2-15(3-5-16)17-9-22-24(11-17)12-18(20)25/h2-5,9,11,14H,6-8,10,12-13H2,1H3,(H2,20,25)(H,21,26)/t14-/m0/s1
InChIKeyAQVSQMCDBLKUKF-AWEZNQCLSA-N
MW371.44 g/mol
LogP0.34
Rot. Bonds6

About 4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide

4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide (PubChem CID 125441151) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide
PubChem CID125441151
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide
SMILESCN1CCOC[C@@H](CNC(=O)c2ccc(-c3cnn(CC(N)=O)c3)cc2)C1
InChIInChI=1S/C19H25N5O3/c1-23-6-7-27-13-14(10-23)8-21-19(26)16-4-2-15(3-5-16)17-9-22-24(11-17)12-18(20)25/h2-5,9,11,14H,6-8,10,12-13H2,1H3,(H2,20,25)(H,21,26)/t14-/m0/s1
InChIKeyAQVSQMCDBLKUKF-AWEZNQCLSA-N
XLogP0.34
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-aminopyrimidin-5-yl)-N-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide
CID 126439238
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CID 125445471
4-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 49094811
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
CID 54926955
4-[2-(2-amino-2-oxoethoxy)-5-methylphenyl]-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 126445963
1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea;formic acid
CID 154908511
4-(4-methyl-2-pyridinyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
CID 126444759
6-amino-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 62160287
4-hydrazinyl-N-(oxan-3-ylmethyl)benzamide
CID 62247297
1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide
CID 146087948
4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 56706456
4-(azepan-1-ylsulfonyl)-N-(oxolan-3-ylmethyl)benzamide
CID 55659470

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide?
The IUPAC name of 4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide (CID 125441151) is 4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide.
What is the SMILES notation for 4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide?
The canonical SMILES for 4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide is CN1CCOC[C@@H](CNC(=O)c2ccc(-c3cnn(CC(N)=O)c3)cc2)C1.
What is the InChIKey of 4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide?
The InChIKey is AQVSQMCDBLKUKF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-23-6-7-27-13-14(10-23)8-21-19(26)16-4-2-15(3-5-16)17-9-22-24(11-17)12-18(20)25/h2-5,9,11,14H,6-8,10,12-13H2,1H3,(H2,20,25)(H,21,26)/t14-/m0/s1.
What are the key properties of 4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide?
4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide has a molecular weight of 371.44 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]benzamide is sourced from PubChem (CID 125441151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).