4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide

C16H27N5O3S — CID 128996295

IUPAC4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide
SMILESCn1ccc(NC(=O)N2CCCC(N(C3CCC3)S(C)(=O)=O)CC2)n1
InChIInChI=1S/C16H27N5O3S/c1-19-11-9-15(18-19)17-16(22)20-10-4-7-14(8-12-20)21(25(2,23)24)13-5-3-6-13/h9,11,13-14H,3-8,10,12H2,1-2H3,(H,17,18,22)
InChIKeyXHOUOVXRFXSNEV-UHFFFAOYSA-N
MW369.49 g/mol
LogP1.62
Rot. Bonds4

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

4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide (PubChem CID 128996295) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide
PubChem CID128996295
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide
SMILESCn1ccc(NC(=O)N2CCCC(N(C3CCC3)S(C)(=O)=O)CC2)n1
InChIInChI=1S/C16H27N5O3S/c1-19-11-9-15(18-19)17-16(22)20-10-4-7-14(8-12-20)21(25(2,23)24)13-5-3-6-13/h9,11,13-14H,3-8,10,12H2,1-2H3,(H,17,18,22)
InChIKeyXHOUOVXRFXSNEV-UHFFFAOYSA-N
XLogP1.62
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-methylpyrazol-3-yl)azetidine-1-carboxamide
CID 131036172
4-[cyclobutyl(methylsulfonyl)amino]-N-pyridin-3-ylazepane-1-carboxamide
CID 129004395
3-(cyclopentylsulfamoyl)-N-(1-methylpyrazol-3-yl)azetidine-1-carboxamide
CID 75476054
N-(1-methyl-6-oxopyridazin-3-yl)-3-(1-methylpyrazol-3-yl)piperidine-1-carboxamide
CID 138025521
ethyl 4-[(1-methylpyrazol-3-yl)carbamoyl]piperazine-1-carboxylate
CID 60617047
N-(1-methylpyrazol-3-yl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86916240
N-(1-methylpyrazol-3-yl)cyclopropanecarboxamide
CID 19405001
(4S)-4-[acetyl(cyclobutyl)amino]-N-(2-methylpyrazol-3-yl)azepane-1-carboxamide
CID 129344623
N-cyclobutyl-N-[(4R)-1-(cyclopent-3-ene-1-carbonyl)azepan-4-yl]methanesulfonamide
CID 129331617
1-(2,2-dimethylpropanoyl)-N-(1-methylpyrazol-3-yl)piperidine-4-carboxamide
CID 18152716
(4S)-N-(1-cyclohexylpyrazol-3-yl)-4-(hydroxymethyl)azepane-1-carboxamide
CID 164635885
tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide?
The IUPAC name of 4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide (CID 128996295) is 4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide.
What is the SMILES notation for 4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide?
The canonical SMILES for 4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide is Cn1ccc(NC(=O)N2CCCC(N(C3CCC3)S(C)(=O)=O)CC2)n1.
What is the InChIKey of 4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide?
The InChIKey is XHOUOVXRFXSNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-19-11-9-15(18-19)17-16(22)20-10-4-7-14(8-12-20)21(25(2,23)24)13-5-3-6-13/h9,11,13-14H,3-8,10,12H2,1-2H3,(H,17,18,22).
What are the key properties of 4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide?
4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutyl(methylsulfonyl)amino]-N-(1-methylpyrazol-3-yl)azepane-1-carboxamide is sourced from PubChem (CID 128996295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).