N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide

C28H38N4O4S — CID 58760198

IUPACN-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)C[C@H](NC(=O)C1(NC(=O)c2ccccc2)CCCCC1)C(=O)c1nnc(SC2CCCCC2)o1
InChIInChI=1S/C28H38N4O4S/c1-19(2)18-22(23(33)25-31-32-27(36-25)37-21-14-8-4-9-15-21)29-26(35)28(16-10-5-11-17-28)30-24(34)20-12-6-3-7-13-20/h3,6-7,12-13,19,21-22H,4-5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,34)/t22-/m0/s1
InChIKeyARLDQTQLMIGOCV-QFIPXVFZSA-N
MW526.70 g/mol
LogP5.34
Rot. Bonds10

About N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide

N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide (PubChem CID 58760198) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
PubChem CID58760198
Molecular FormulaC28H38N4O4S
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC NameN-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)C[C@H](NC(=O)C1(NC(=O)c2ccccc2)CCCCC1)C(=O)c1nnc(SC2CCCCC2)o1
InChIInChI=1S/C28H38N4O4S/c1-19(2)18-22(23(33)25-31-32-27(36-25)37-21-14-8-4-9-15-21)29-26(35)28(16-10-5-11-17-28)30-24(34)20-12-6-3-7-13-20/h3,6-7,12-13,19,21-22H,4-5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,34)/t22-/m0/s1
InChIKeyARLDQTQLMIGOCV-QFIPXVFZSA-N
XLogP5.34
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide?
The IUPAC name of N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide (CID 58760198) is N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide?
The canonical SMILES for N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide is CC(C)C[C@H](NC(=O)C1(NC(=O)c2ccccc2)CCCCC1)C(=O)c1nnc(SC2CCCCC2)o1.
What is the InChIKey of N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide?
The InChIKey is ARLDQTQLMIGOCV-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-19(2)18-22(23(33)25-31-32-27(36-25)37-21-14-8-4-9-15-21)29-26(35)28(16-10-5-11-17-28)30-24(34)20-12-6-3-7-13-20/h3,6-7,12-13,19,21-22H,4-5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,34)/t22-/m0/s1.
What are the key properties of N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide?
N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide has a molecular weight of 526.70 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-1-(5-cyclohexylsulfanyl-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 58760198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).