(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide

C18H29N5O2 — CID 99820987

IUPAC(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)N[C@H]1CCC(=O)N(C)C1
InChIInChI=1S/C18H29N5O2/c1-12-17(13(2)21-20-12)15-7-5-4-6-10-23(15)18(25)19-14-8-9-16(24)22(3)11-14/h14-15H,4-11H2,1-3H3,(H,19,25)(H,20,21)/t14-,15+/m0/s1
InChIKeyUFBPOMJEYZNQRS-LSDHHAIUSA-N
MW347.46 g/mol
LogP2.27
Rot. Bonds2

About (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide

(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide (PubChem CID 99820987) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide
PubChem CID99820987
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)N[C@H]1CCC(=O)N(C)C1
InChIInChI=1S/C18H29N5O2/c1-12-17(13(2)21-20-12)15-7-5-4-6-10-23(15)18(25)19-14-8-9-16(24)22(3)11-14/h14-15H,4-11H2,1-3H3,(H,19,25)(H,20,21)/t14-,15+/m0/s1
InChIKeyUFBPOMJEYZNQRS-LSDHHAIUSA-N
XLogP2.27
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide
CID 98574717
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3,3,3-trifluoropropyl)azepane-1-carboxamide
CID 99853243
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide
CID 75519025
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-pyridin-2-ylazepane-1-carboxamide
CID 97158690
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide
CID 75475872
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide
CID 98574743
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide
CID 75501149
(2R)-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64667644
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)pyrrolidine-1-carboxamide
CID 97158372
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide
CID 97257536
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide
CID 75501107
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide
CID 124885821

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide?
The IUPAC name of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide (CID 99820987) is (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide.
What is the SMILES notation for (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide?
The canonical SMILES for (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide is Cc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)N[C@H]1CCC(=O)N(C)C1.
What is the InChIKey of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide?
The InChIKey is UFBPOMJEYZNQRS-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-12-17(13(2)21-20-12)15-7-5-4-6-10-23(15)18(25)19-14-8-9-16(24)22(3)11-14/h14-15H,4-11H2,1-3H3,(H,19,25)(H,20,21)/t14-,15+/m0/s1.
What are the key properties of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide?
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide is sourced from PubChem (CID 99820987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).