N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide

C20H27N5O3S — CID 95806068

IUPACN-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide
SMILESCc1nc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)ncc1C(=O)NCc1ccccc1
InChIInChI=1S/C20H27N5O3S/c1-15-18(20(26)22-12-16-8-5-4-6-9-16)13-21-19(23-15)17-10-7-11-25(14-17)29(27,28)24(2)3/h4-6,8-9,13,17H,7,10-12,14H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeyLXVRCTPXGMFRAG-KRWDZBQOSA-N
MW417.54 g/mol
LogP1.70
Rot. Bonds6

About N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide

N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide (PubChem CID 95806068) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide
PubChem CID95806068
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide
SMILESCc1nc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)ncc1C(=O)NCc1ccccc1
InChIInChI=1S/C20H27N5O3S/c1-15-18(20(26)22-12-16-8-5-4-6-9-16)13-21-19(23-15)17-10-7-11-25(14-17)29(27,28)24(2)3/h4-6,8-9,13,17H,7,10-12,14H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeyLXVRCTPXGMFRAG-KRWDZBQOSA-N
XLogP1.70
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92636020
N-benzyl-4-methyl-2-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92639417
4-methyl-N-phenyl-2-(1-piperidin-1-ylsulfonylpiperidin-3-yl)pyrimidine-5-carboxamide
CID 110084678
N-benzyl-4-methyl-2-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 110248006
2-[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92640207
N-[(4-fluorophenyl)methyl]-4-methyl-2-[1-(2-methylpropanoyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 110084695
2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639400
2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639870
(3R)-N-benzyl-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 39730085
N-benzyl-2-[1-(diethylsulfamoyl)piperidin-3-yl]pyridine-3-carboxamide
CID 110260296
2-[(3R)-1-(cyclopentanecarbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639401
2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639388

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide (CID 95806068) is N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide is Cc1nc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)ncc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is LXVRCTPXGMFRAG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-15-18(20(26)22-12-16-8-5-4-6-9-16)13-21-19(23-15)17-10-7-11-25(14-17)29(27,28)24(2)3/h4-6,8-9,13,17H,7,10-12,14H2,1-3H3,(H,22,26)/t17-/m0/s1.
What are the key properties of N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide?
N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 95806068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).