(4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide

C17H27N5O2 — CID 129344623

IUPAC(4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide
SMILESCC(=O)N(C1CCC1)[C@H]1CCCN(C(=O)Nc2ccnn2C)CC1
InChIInChI=1S/C17H27N5O2/c1-13(23)22(14-5-3-6-14)15-7-4-11-21(12-9-15)17(24)19-16-8-10-18-20(16)2/h8,10,14-15H,3-7,9,11-12H2,1-2H3,(H,19,24)/t15-/m0/s1
InChIKeyZYLVEUGPDMRGEX-HNNXBMFYSA-N
MW333.44 g/mol
LogP2.21
Rot. Bonds3

About (4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide

(4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide (PubChem CID 129344623) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide
PubChem CID129344623
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide
SMILESCC(=O)N(C1CCC1)[C@H]1CCCN(C(=O)Nc2ccnn2C)CC1
InChIInChI=1S/C17H27N5O2/c1-13(23)22(14-5-3-6-14)15-7-4-11-21(12-9-15)17(24)19-16-8-10-18-20(16)2/h8,10,14-15H,3-7,9,11-12H2,1-2H3,(H,19,24)/t15-/m0/s1
InChIKeyZYLVEUGPDMRGEX-HNNXBMFYSA-N
XLogP2.21
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide?
The IUPAC name of (4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide (CID 129344623) is (4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide.
What is the SMILES notation for (4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide?
The canonical SMILES for (4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide is CC(=O)N(C1CCC1)[C@H]1CCCN(C(=O)Nc2ccnn2C)CC1.
What is the InChIKey of (4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide?
The InChIKey is ZYLVEUGPDMRGEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-13(23)22(14-5-3-6-14)15-7-4-11-21(12-9-15)17(24)19-16-8-10-18-20(16)2/h8,10,14-15H,3-7,9,11-12H2,1-2H3,(H,19,24)/t15-/m0/s1.
What are the key properties of (4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide?
(4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide is sourced from PubChem (CID 129344623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).