N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide

C21H22ClN3O4S — CID 167088204

IUPACN-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(S(C)(=O)=O)c1)C1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C21H22ClN3O4S/c1-25(21(26)14-9-10-23-19(11-14)30(2,27)28)16-6-3-13(4-7-16)20-24-17-12-15(22)5-8-18(17)29-20/h5,8-13,16H,3-4,6-7H2,1-2H3
InChIKeyYFELETLIUXXUBN-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.08
Rot. Bonds4

About N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide

N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide (PubChem CID 167088204) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide
PubChem CID167088204
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(S(C)(=O)=O)c1)C1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C21H22ClN3O4S/c1-25(21(26)14-9-10-23-19(11-14)30(2,27)28)16-6-3-13(4-7-16)20-24-17-12-15(22)5-8-18(17)29-20/h5,8-13,16H,3-4,6-7H2,1-2H3
InChIKeyYFELETLIUXXUBN-UHFFFAOYSA-N
XLogP4.08
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide
CID 163378924
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 167088173
4-N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]pyridine-2,4-dicarboxamide
CID 167088262
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2,2-dimethylpropanamide
CID 167088226
N-[6-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.3]heptan-2-yl]-2-methylsulfonylpyridine-4-carboxamide
CID 163378925
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane
CID 178176303
2-chloro-N-methyl-N-(oxan-4-yl)pyridine-4-carboxamide
CID 43611005
2-bromo-N-cyclopropyl-N-methylpyridine-4-carboxamide
CID 103752625
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide
CID 167088167
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 55766693
3-chloro-N-cyclopropyl-N-methylbenzamide
CID 110726716
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
CID 120503150

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide?
The IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide (CID 167088204) is N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide.
What is the SMILES notation for N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide?
The canonical SMILES for N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide is CN(C(=O)c1ccnc(S(C)(=O)=O)c1)C1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide?
The InChIKey is YFELETLIUXXUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-25(21(26)14-9-10-23-19(11-14)30(2,27)28)16-6-3-13(4-7-16)20-24-17-12-15(22)5-8-18(17)29-20/h5,8-13,16H,3-4,6-7H2,1-2H3.
What are the key properties of N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide?
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide has a molecular weight of 447.94 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-N-methyl-2-methylsulfonylpyridine-4-carboxamide is sourced from PubChem (CID 167088204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).