N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

C17H21N5O3S — CID 118762508

IUPACN-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)N2CCCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H21N5O3S/c1-26(24,25)15-6-4-14(5-7-15)20-17(23)22-11-3-10-21(12-13-22)16-18-8-2-9-19-16/h2,4-9H,3,10-13H2,1H3,(H,20,23)
InChIKeyXPTGMQKPDKTRRH-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.62
Rot. Bonds3

About N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 118762508) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
PubChem CID118762508
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)N2CCCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H21N5O3S/c1-26(24,25)15-6-4-14(5-7-15)20-17(23)22-11-3-10-21(12-13-22)16-18-8-2-9-19-16/h2,4-9H,3,10-13H2,1H3,(H,20,23)
InChIKeyXPTGMQKPDKTRRH-UHFFFAOYSA-N
XLogP1.62
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 2210404
N-(3,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108866262
N-[4-(4-methylsulfonylphenoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 75419257
N-(4-methylphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921370
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916
N-phenyl-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921957
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206351
N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119074881
N-(1-tert-butylpyrazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 138042294
(3R)-3-anilino-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 95239711
N-(5-methyl-2-propylpyrazol-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 72879127

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide (CID 118762508) is N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide is CS(=O)(=O)c1ccc(NC(=O)N2CCCN(c3ncccn3)CC2)cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is XPTGMQKPDKTRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-26(24,25)15-6-4-14(5-7-15)20-17(23)22-11-3-10-21(12-13-22)16-18-8-2-9-19-16/h2,4-9H,3,10-13H2,1H3,(H,20,23).
What are the key properties of N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide?
N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118762508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).