N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide

C22H31N3O5S — CID 98464539

IUPACN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C22H31N3O5S/c1-14-5-4-6-18(15(14)2)23-21(26)16-9-11-25(12-10-16)31(28,29)17-7-8-19-20(13-17)30-22(27)24(19)3/h7-8,13-16,18H,4-6,9-12H2,1-3H3,(H,23,26)/t14-,15+,18+/m1/s1
InChIKeyOPNFAASLFNIQCA-VKJFTORMSA-N
MW449.57 g/mol
LogP2.47
Rot. Bonds4

About N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 98464539) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID98464539
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C22H31N3O5S/c1-14-5-4-6-18(15(14)2)23-21(26)16-9-11-25(12-10-16)31(28,29)17-7-8-19-20(13-17)30-22(27)24(19)3/h7-8,13-16,18H,4-6,9-12H2,1-3H3,(H,23,26)/t14-,15+,18+/m1/s1
InChIKeyOPNFAASLFNIQCA-VKJFTORMSA-N
XLogP2.47
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 20868978
N-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 110350785
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 98701148
6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20869028
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
N-(2,3-dimethylcyclohexyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46541045
N-(2,3-dimethylcyclohexyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 43007922
6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 20859157
N-[(1R,2R)-2-methylcyclohexyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40563886
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
2-chloro-N-(2,3-dimethylcyclohexyl)-5-piperidin-1-ylsulfonylbenzamide
CID 25162143
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92691366

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide (CID 98464539) is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1.
What is the InChIKey of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is OPNFAASLFNIQCA-VKJFTORMSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-14-5-4-6-18(15(14)2)23-21(26)16-9-11-25(12-10-16)31(28,29)17-7-8-19-20(13-17)30-22(27)24(19)3/h7-8,13-16,18H,4-6,9-12H2,1-3H3,(H,23,26)/t14-,15+,18+/m1/s1.
What are the key properties of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide?
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 98464539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).