N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide

C24H30N2O2S — CID 9328245

IUPACN-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
SMILESO=C(Nc1ccc(N2CCCCCC2)cc1)c1ccccc1SC[C@H]1CCCO1
InChIInChI=1S/C24H30N2O2S/c27-24(22-9-3-4-10-23(22)29-18-21-8-7-17-28-21)25-19-11-13-20(14-12-19)26-15-5-1-2-6-16-26/h3-4,9-14,21H,1-2,5-8,15-18H2,(H,25,27)/t21-/m1/s1
InChIKeyUSSFCLHMIJHCDQ-OAQYLSRUSA-N
MW410.58 g/mol
LogP5.59
Rot. Bonds6

About N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide

N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide (PubChem CID 9328245) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
PubChem CID9328245
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
SMILESO=C(Nc1ccc(N2CCCCCC2)cc1)c1ccccc1SC[C@H]1CCCO1
InChIInChI=1S/C24H30N2O2S/c27-24(22-9-3-4-10-23(22)29-18-21-8-7-17-28-21)25-19-11-13-20(14-12-19)26-15-5-1-2-6-16-26/h3-4,9-14,21H,1-2,5-8,15-18H2,(H,25,27)/t21-/m1/s1
InChIKeyUSSFCLHMIJHCDQ-OAQYLSRUSA-N
XLogP5.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9291506
N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55425589
2-(oxolan-2-ylmethylsulfanyl)-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 24676894
N-[4-(methylcarbamoylamino)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55524091
N-(4-cyclopentylsulfanylphenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55599322
N-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 97009801
N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 86830268
2-[[(2S)-oxolan-2-yl]methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 40986092
N-(3-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042785
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzamide
CID 41118349
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 41210408

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide (CID 9328245) is N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide is O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccccc1SC[C@H]1CCCO1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide?
The InChIKey is USSFCLHMIJHCDQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N2O2S/c27-24(22-9-3-4-10-23(22)29-18-21-8-7-17-28-21)25-19-11-13-20(14-12-19)26-15-5-1-2-6-16-26/h3-4,9-14,21H,1-2,5-8,15-18H2,(H,25,27)/t21-/m1/s1.
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide?
N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide has a molecular weight of 410.58 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide is sourced from PubChem (CID 9328245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).