(4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide

C19H32N4O2 — CID 124887309

IUPAC(4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide
SMILESCC[C@H]1CCCN(C(=O)NC[C@H]2CCO[C@@H]2c2cnn(CC)c2)CC1
InChIInChI=1S/C19H32N4O2/c1-3-15-6-5-9-22(10-7-15)19(24)20-12-16-8-11-25-18(16)17-13-21-23(4-2)14-17/h13-16,18H,3-12H2,1-2H3,(H,20,24)/t15-,16+,18-/m0/s1
InChIKeyPGLLJROQGYZGLI-JZXOWHBKSA-N
MW348.49 g/mol
LogP3.20
Rot. Bonds5

About (4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide

(4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide (PubChem CID 124887309) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide
PubChem CID124887309
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide
SMILESCC[C@H]1CCCN(C(=O)NC[C@H]2CCO[C@@H]2c2cnn(CC)c2)CC1
InChIInChI=1S/C19H32N4O2/c1-3-15-6-5-9-22(10-7-15)19(24)20-12-16-8-11-25-18(16)17-13-21-23(4-2)14-17/h13-16,18H,3-12H2,1-2H3,(H,20,24)/t15-,16+,18-/m0/s1
InChIKeyPGLLJROQGYZGLI-JZXOWHBKSA-N
XLogP3.20
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide?
The IUPAC name of (4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide (CID 124887309) is (4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide.
What is the SMILES notation for (4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide?
The canonical SMILES for (4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide is CC[C@H]1CCCN(C(=O)NC[C@H]2CCO[C@@H]2c2cnn(CC)c2)CC1.
What is the InChIKey of (4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide?
The InChIKey is PGLLJROQGYZGLI-JZXOWHBKSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-3-15-6-5-9-22(10-7-15)19(24)20-12-16-8-11-25-18(16)17-13-21-23(4-2)14-17/h13-16,18H,3-12H2,1-2H3,(H,20,24)/t15-,16+,18-/m0/s1.
What are the key properties of (4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide?
(4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide has a molecular weight of 348.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]azepane-1-carboxamide is sourced from PubChem (CID 124887309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).