3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide

C22H29N3O5S — CID 127249270

IUPAC3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2CCC(Cc3cc(C4CCCCC4)no3)(C(N)=O)C2)c1
InChIInChI=1S/C22H29N3O5S/c1-29-17-8-5-9-19(12-17)31(27,28)25-11-10-22(15-25,21(23)26)14-18-13-20(24-30-18)16-6-3-2-4-7-16/h5,8-9,12-13,16H,2-4,6-7,10-11,14-15H2,1H3,(H2,23,26)
InChIKeyBKSIECZAAMNQMD-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.84
Rot. Bonds7

About 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide

3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide (PubChem CID 127249270) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide
PubChem CID127249270
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2CCC(Cc3cc(C4CCCCC4)no3)(C(N)=O)C2)c1
InChIInChI=1S/C22H29N3O5S/c1-29-17-8-5-9-19(12-17)31(27,28)25-11-10-22(15-25,21(23)26)14-18-13-20(24-30-18)16-6-3-2-4-7-16/h5,8-9,12-13,16H,2-4,6-7,10-11,14-15H2,1H3,(H2,23,26)
InChIKeyBKSIECZAAMNQMD-UHFFFAOYSA-N
XLogP2.84
TPSA115.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-cyclopentylsulfonyl-N-methylpyrrolidine-3-carboxamide
CID 127249268
4-(3-methoxyphenyl)sulfonyl-2-methylmorpholine-2-carboxamide
CID 118739873
3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(2-methoxybenzoyl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 127249231
(5S)-9-(3-methoxyphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97116828
9-(3-methoxyphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 90510515
1-(3-methoxyphenyl)sulfonyl-3-(2H-tetrazol-5-yl)piperidine
CID 91909491
1-(3-methoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 81264716
cyclopentyl-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818032
1-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 69477572
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608
2-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrazine
CID 110259171
(3S)-N-cyclohexyl-1-(3-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 11531019

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide?
The IUPAC name of 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide (CID 127249270) is 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide is COc1cccc(S(=O)(=O)N2CCC(Cc3cc(C4CCCCC4)no3)(C(N)=O)C2)c1.
What is the InChIKey of 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide?
The InChIKey is BKSIECZAAMNQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-29-17-8-5-9-19(12-17)31(27,28)25-11-10-22(15-25,21(23)26)14-18-13-20(24-30-18)16-6-3-2-4-7-16/h5,8-9,12-13,16H,2-4,6-7,10-11,14-15H2,1H3,(H2,23,26).
What are the key properties of 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide?
3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 127249270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).