(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide

C18H31N5O2 — CID 98574717

IUPAC(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)NCCNC(=O)C(C)C
InChIInChI=1S/C18H31N5O2/c1-12(2)17(24)19-9-10-20-18(25)23-11-7-5-6-8-15(23)16-13(3)21-22-14(16)4/h12,15H,5-11H2,1-4H3,(H,19,24)(H,20,25)(H,21,22)/t15-/m0/s1
InChIKeyRXFPLHPWQGTNAO-HNNXBMFYSA-N
MW349.48 g/mol
LogP2.43
Rot. Bonds5

About (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide

(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide (PubChem CID 98574717) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide
PubChem CID98574717
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)NCCNC(=O)C(C)C
InChIInChI=1S/C18H31N5O2/c1-12(2)17(24)19-9-10-20-18(25)23-11-7-5-6-8-15(23)16-13(3)21-22-14(16)4/h12,15H,5-11H2,1-4H3,(H,19,24)(H,20,25)(H,21,22)/t15-/m0/s1
InChIKeyRXFPLHPWQGTNAO-HNNXBMFYSA-N
XLogP2.43
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3,3,3-trifluoropropyl)azepane-1-carboxamide
CID 99853243
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-(2-methoxyethyl)pyrrolidine-1-carboxamide
CID 97158372
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide
CID 75519025
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-[(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)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-pyridin-2-ylazepane-1-carboxamide
CID 97158690
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide
CID 124885821
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboxamide
CID 75442499
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2S)-2-methoxy-3,3-dimethylbutyl]pyrrolidine-1-carboxamide
CID 97333226
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide
CID 99820987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide?
The IUPAC name of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide (CID 98574717) is (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide?
The canonical SMILES for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide is Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)NCCNC(=O)C(C)C.
What is the InChIKey of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide?
The InChIKey is RXFPLHPWQGTNAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-12(2)17(24)19-9-10-20-18(25)23-11-7-5-6-8-15(23)16-13(3)21-22-14(16)4/h12,15H,5-11H2,1-4H3,(H,19,24)(H,20,25)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide?
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 98574717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).