N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide

C21H31N5O5S — CID 90817727

IUPACN-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide
SMILESCC(C)C[C@H](NC(=O)C1CCCCCC1)C(=O)c1nnc(SCn2c(O)cn(C)c2=O)o1
InChIInChI=1S/C21H31N5O5S/c1-13(2)10-15(22-18(29)14-8-6-4-5-7-9-14)17(28)19-23-24-20(31-19)32-12-26-16(27)11-25(3)21(26)30/h11,13-15,27H,4-10,12H2,1-3H3,(H,22,29)/t15-/m0/s1
InChIKeyYNDPMFIAEINRDK-HNNXBMFYSA-N
MW465.58 g/mol
LogP2.71
Rot. Bonds9

About N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide

N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide (PubChem CID 90817727) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide
PubChem CID90817727
Molecular FormulaC21H31N5O5S
Molecular Weight465.58 g/mol
Exact Mass465.20
IUPAC NameN-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide
SMILESCC(C)C[C@H](NC(=O)C1CCCCCC1)C(=O)c1nnc(SCn2c(O)cn(C)c2=O)o1
InChIInChI=1S/C21H31N5O5S/c1-13(2)10-15(22-18(29)14-8-6-4-5-7-9-14)17(28)19-23-24-20(31-19)32-12-26-16(27)11-25(3)21(26)30/h11,13-15,27H,4-10,12H2,1-3H3,(H,22,29)/t15-/m0/s1
InChIKeyYNDPMFIAEINRDK-HNNXBMFYSA-N
XLogP2.71
TPSA132.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide?
The IUPAC name of N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide (CID 90817727) is N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide?
The canonical SMILES for N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide is CC(C)C[C@H](NC(=O)C1CCCCCC1)C(=O)c1nnc(SCn2c(O)cn(C)c2=O)o1.
What is the InChIKey of N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide?
The InChIKey is YNDPMFIAEINRDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-13(2)10-15(22-18(29)14-8-6-4-5-7-9-14)17(28)19-23-24-20(31-19)32-12-26-16(27)11-25(3)21(26)30/h11,13-15,27H,4-10,12H2,1-3H3,(H,22,29)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide?
N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide has a molecular weight of 465.58 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide is sourced from PubChem (CID 90817727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).