N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

C22H28N2O2S — CID 112768056

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C22H28N2O2S/c1-13(19-11-16-8-9-17(19)10-16)23-22(25)18-6-4-5-7-21(18)27-12-20-14(2)24-26-15(20)3/h4-7,13,16-17,19H,8-12H2,1-3H3,(H,23,25)
InChIKeyDUYMILANMLRKHE-UHFFFAOYSA-N
MW384.55 g/mol
LogP5.14
Rot. Bonds6

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (PubChem CID 112768056) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
PubChem CID112768056
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C22H28N2O2S/c1-13(19-11-16-8-9-17(19)10-16)23-22(25)18-6-4-5-7-21(18)27-12-20-14(2)24-26-15(20)3/h4-7,13,16-17,19H,8-12H2,1-3H3,(H,23,25)
InChIKeyDUYMILANMLRKHE-UHFFFAOYSA-N
XLogP5.14
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
N-(2-amino-1-cyclohexylethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119591141
N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 112761862
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide
CID 41193412
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 51925382
N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 55806159
N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119997351
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]naphthalene-1-carboxamide
CID 2933783
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 18532839
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-iodobenzamide
CID 98288356
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562671
N-[4-(dimethylamino)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78776573

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (CID 112768056) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is Cc1noc(C)c1CSc1ccccc1C(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is DUYMILANMLRKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-13(19-11-16-8-9-17(19)10-16)23-22(25)18-6-4-5-7-21(18)27-12-20-14(2)24-26-15(20)3/h4-7,13,16-17,19H,8-12H2,1-3H3,(H,23,25).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 384.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 112768056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).