N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide

C26H30N4O3S — CID 29388586

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide
SMILESCc1noc(C)c1COc1ccc(CC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1
InChIInChI=1S/C26H30N4O3S/c1-15-22(16(2)33-30-15)14-32-21-5-3-17(4-6-21)10-23(31)27-25-29-28-24(34-25)26-11-18-7-19(12-26)9-20(8-18)13-26/h3-6,18-20H,7-14H2,1-2H3,(H,27,29,31)
InChIKeySBBRVZBKGSTFMV-UHFFFAOYSA-N
MW478.62 g/mol
LogP5.37
Rot. Bonds7

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide (PubChem CID 29388586) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide
PubChem CID29388586
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide
SMILESCc1noc(C)c1COc1ccc(CC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1
InChIInChI=1S/C26H30N4O3S/c1-15-22(16(2)33-30-15)14-32-21-5-3-17(4-6-21)10-23(31)27-25-29-28-24(34-25)26-11-18-7-19(12-26)9-20(8-18)13-26/h3-6,18-20H,7-14H2,1-2H3,(H,27,29,31)
InChIKeySBBRVZBKGSTFMV-UHFFFAOYSA-N
XLogP5.37
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide (CID 29388586) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide is Cc1noc(C)c1COc1ccc(CC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide?
The InChIKey is SBBRVZBKGSTFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-15-22(16(2)33-30-15)14-32-21-5-3-17(4-6-21)10-23(31)27-25-29-28-24(34-25)26-11-18-7-19(12-26)9-20(8-18)13-26/h3-6,18-20H,7-14H2,1-2H3,(H,27,29,31).
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide has a molecular weight of 478.62 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide is sourced from PubChem (CID 29388586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).