N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide

C23H28N4O4S — CID 10182802

IUPACN-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide
SMILESCSc1nnc(C(=O)C(CC2CC2)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2ccccc2)o1
InChIInChI=1S/C23H28N4O4S/c1-32-23-27-26-22(31-23)19(28)18(13-14-11-12-14)25-21(30)16-9-5-6-10-17(16)24-20(29)15-7-3-2-4-8-15/h2-4,7-8,14,16-18H,5-6,9-13H2,1H3,(H,24,29)(H,25,30)/t16-,17+,18?/m1/s1
InChIKeySQHMIZVNFUKQOB-DVKDBIPTSA-N
MW456.57 g/mol
LogP3.25
Rot. Bonds9

About N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide

N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide (PubChem CID 10182802) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide
PubChem CID10182802
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide
SMILESCSc1nnc(C(=O)C(CC2CC2)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2ccccc2)o1
InChIInChI=1S/C23H28N4O4S/c1-32-23-27-26-22(31-23)19(28)18(13-14-11-12-14)25-21(30)16-9-5-6-10-17(16)24-20(29)15-7-3-2-4-8-15/h2-4,7-8,14,16-18H,5-6,9-13H2,1H3,(H,24,29)(H,25,30)/t16-,17+,18?/m1/s1
InChIKeySQHMIZVNFUKQOB-DVKDBIPTSA-N
XLogP3.25
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyridine-2-carboxamide
CID 58760353
methane;N-[(1S,2R)-2-[[2-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen
CID 159953274
4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 58760284
N-[(1S,2R)-2-[[(2S)-4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 58760407
2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 10208842
N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 58760324
N-[(1S,2S)-2-[[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 58760374
N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
CID 159363052
N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen
CID 162096295
cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide
CID 58760352
2-benzamidocyclopentane-1-carboxylic acid
CID 64812220
N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 58760349

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide?
The IUPAC name of N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide (CID 10182802) is N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide?
The canonical SMILES for N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide is CSc1nnc(C(=O)C(CC2CC2)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2ccccc2)o1.
What is the InChIKey of N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide?
The InChIKey is SQHMIZVNFUKQOB-DVKDBIPTSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-32-23-27-26-22(31-23)19(28)18(13-14-11-12-14)25-21(30)16-9-5-6-10-17(16)24-20(29)15-7-3-2-4-8-15/h2-4,7-8,14,16-18H,5-6,9-13H2,1H3,(H,24,29)(H,25,30)/t16-,17+,18?/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide?
N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide has a molecular weight of 456.57 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[3-cyclopropyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 10182802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).