N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide

C27H27N3O2S — CID 4613245

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide
SMILESCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C27H27N3O2S/c1-30(24(32)22-9-7-21(8-10-22)23(31)20-5-3-2-4-6-20)26-29-28-25(33-26)27-14-17-11-18(15-27)13-19(12-17)16-27/h2-10,17-19H,11-16H2,1H3
InChIKeyNWWJDWUMJZVPOP-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.51
Rot. Bonds5

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide (PubChem CID 4613245) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide
PubChem CID4613245
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide
SMILESCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C27H27N3O2S/c1-30(24(32)22-9-7-21(8-10-22)23(31)20-5-3-2-4-6-20)26-29-28-25(33-26)27-14-17-11-18(15-27)13-19(12-17)16-27/h2-10,17-19H,11-16H2,1H3
InChIKeyNWWJDWUMJZVPOP-UHFFFAOYSA-N
XLogP5.51
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide (CID 4613245) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide is CN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide?
The InChIKey is NWWJDWUMJZVPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-30(24(32)22-9-7-21(8-10-22)23(31)20-5-3-2-4-6-20)26-29-28-25(33-26)27-14-17-11-18(15-27)13-19(12-17)16-27/h2-10,17-19H,11-16H2,1H3.
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide has a molecular weight of 457.60 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-4-benzoyl-N-methylbenzamide is sourced from PubChem (CID 4613245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).