5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide

C21H23N5O4S — CID 129315641

IUPAC5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide
SMILESCc1[nH]c(-c2cc(-c3cncc(S(C)(=O)=O)c3)ccn2)nc1C(=O)NC1CCOCC1
InChIInChI=1S/C21H23N5O4S/c1-13-19(21(27)25-16-4-7-30-8-5-16)26-20(24-13)18-10-14(3-6-23-18)15-9-17(12-22-11-15)31(2,28)29/h3,6,9-12,16H,4-5,7-8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyBJQZKRGKDVCVLR-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.15
Rot. Bonds5

About 5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide

5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide (PubChem CID 129315641) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide
PubChem CID129315641
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide
SMILESCc1[nH]c(-c2cc(-c3cncc(S(C)(=O)=O)c3)ccn2)nc1C(=O)NC1CCOCC1
InChIInChI=1S/C21H23N5O4S/c1-13-19(21(27)25-16-4-7-30-8-5-16)26-20(24-13)18-10-14(3-6-23-18)15-9-17(12-22-11-15)31(2,28)29/h3,6,9-12,16H,4-5,7-8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyBJQZKRGKDVCVLR-UHFFFAOYSA-N
XLogP2.15
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide?
The IUPAC name of 5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide (CID 129315641) is 5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide.
What is the SMILES notation for 5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide?
The canonical SMILES for 5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide is Cc1[nH]c(-c2cc(-c3cncc(S(C)(=O)=O)c3)ccn2)nc1C(=O)NC1CCOCC1.
What is the InChIKey of 5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide?
The InChIKey is BJQZKRGKDVCVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-13-19(21(27)25-16-4-7-30-8-5-16)26-20(24-13)18-10-14(3-6-23-18)15-9-17(12-22-11-15)31(2,28)29/h3,6,9-12,16H,4-5,7-8H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide?
5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-N-(oxan-4-yl)-1H-imidazole-4-carboxamide is sourced from PubChem (CID 129315641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).