4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide

C23H32N6O2 — CID 42479257

IUPAC4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
SMILESCN(Cc1ccn[nH]1)C1CCN(c2ccc(C(=O)N[C@H]3CCCCNC3=O)cc2)CC1
InChIInChI=1S/C23H32N6O2/c1-28(16-18-9-13-25-27-18)19-10-14-29(15-11-19)20-7-5-17(6-8-20)22(30)26-21-4-2-3-12-24-23(21)31/h5-9,13,19,21H,2-4,10-12,14-16H2,1H3,(H,24,31)(H,25,27)(H,26,30)/t21-/m0/s1
InChIKeyWNGFQBVRFWJTML-NRFANRHFSA-N
MW424.55 g/mol
LogP1.91
Rot. Bonds6

About 4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide

4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide (PubChem CID 42479257) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide.

Molecular Properties

Compound Name4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
PubChem CID42479257
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
SMILESCN(Cc1ccn[nH]1)C1CCN(c2ccc(C(=O)N[C@H]3CCCCNC3=O)cc2)CC1
InChIInChI=1S/C23H32N6O2/c1-28(16-18-9-13-25-27-18)19-10-14-29(15-11-19)20-7-5-17(6-8-20)22(30)26-21-4-2-3-12-24-23(21)31/h5-9,13,19,21H,2-4,10-12,14-16H2,1H3,(H,24,31)(H,25,27)(H,26,30)/t21-/m0/s1
InChIKeyWNGFQBVRFWJTML-NRFANRHFSA-N
XLogP1.91
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The IUPAC name of 4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide (CID 42479257) is 4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide.
What is the SMILES notation for 4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The canonical SMILES for 4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide is CN(Cc1ccn[nH]1)C1CCN(c2ccc(C(=O)N[C@H]3CCCCNC3=O)cc2)CC1.
What is the InChIKey of 4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The InChIKey is WNGFQBVRFWJTML-NRFANRHFSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-28(16-18-9-13-25-27-18)19-10-14-29(15-11-19)20-7-5-17(6-8-20)22(30)26-21-4-2-3-12-24-23(21)31/h5-9,13,19,21H,2-4,10-12,14-16H2,1H3,(H,24,31)(H,25,27)(H,26,30)/t21-/m0/s1.
What are the key properties of 4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?
4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide has a molecular weight of 424.55 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide is sourced from PubChem (CID 42479257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).