N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

C23H28N2O2S — CID 134030361

IUPACN-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
SMILESCc1cc(CSc2ccccc2C(=O)NCC23CC4CC(CC(C4)C2)C3)on1
InChIInChI=1S/C23H28N2O2S/c1-15-6-19(27-25-15)13-28-21-5-3-2-4-20(21)22(26)24-14-23-10-16-7-17(11-23)9-18(8-16)12-23/h2-6,16-18H,7-14H2,1H3,(H,24,26)
InChIKeyILWPNEKVALVLJR-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.22
Rot. Bonds6

About N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (PubChem CID 134030361) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
PubChem CID134030361
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC NameN-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
SMILESCc1cc(CSc2ccccc2C(=O)NCC23CC4CC(CC(C4)C2)C3)on1
InChIInChI=1S/C23H28N2O2S/c1-15-6-19(27-25-15)13-28-21-5-3-2-4-20(21)22(26)24-14-23-10-16-7-17(11-23)9-18(8-16)12-23/h2-6,16-18H,7-14H2,1H3,(H,24,26)
InChIKeyILWPNEKVALVLJR-UHFFFAOYSA-N
XLogP5.22
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantylmethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 38076110
N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 94630233
N-(3,3-diphenylpropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 134030247
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55867348
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 51246358
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-(3-methylphenyl)benzamide
CID 51246069
propan-2-yl 3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]propanoate
CID 134037145
N-(1-hydroxypropan-2-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 110887316
N-(4-bromophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55433932
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]benzamide
CID 55748589
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 51246767
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 55930516

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (CID 134030361) is N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is Cc1cc(CSc2ccccc2C(=O)NCC23CC4CC(CC(C4)C2)C3)on1.
What is the InChIKey of N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The InChIKey is ILWPNEKVALVLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-15-6-19(27-25-15)13-28-21-5-3-2-4-20(21)22(26)24-14-23-10-16-7-17(11-23)9-18(8-16)12-23/h2-6,16-18H,7-14H2,1H3,(H,24,26).
What are the key properties of N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 396.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 134030361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).