N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide

C28H31N3O2S — CID 4061628

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N(Cc2ccccc2)c2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1
InChIInChI=1S/C28H31N3O2S/c1-2-33-24-10-8-23(9-11-24)25(32)31(18-19-6-4-3-5-7-19)27-30-29-26(34-27)28-15-20-12-21(16-28)14-22(13-20)17-28/h3-11,20-22H,2,12-18H2,1H3
InChIKeyHEFKYPYEVANZIU-UHFFFAOYSA-N
MW473.64 g/mol
LogP6.25
Rot. Bonds7

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

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide (PubChem CID 4061628) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide
PubChem CID4061628
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N(Cc2ccccc2)c2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1
InChIInChI=1S/C28H31N3O2S/c1-2-33-24-10-8-23(9-11-24)25(32)31(18-19-6-4-3-5-7-19)27-30-29-26(34-27)28-15-20-12-21(16-28)14-22(13-20)17-28/h3-11,20-22H,2,12-18H2,1H3
InChIKeyHEFKYPYEVANZIU-UHFFFAOYSA-N
XLogP6.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.25
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]-N-benzyl-4-ethoxybenzamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide (CID 4061628) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide is CCOc1ccc(C(=O)N(Cc2ccccc2)c2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide?
The InChIKey is HEFKYPYEVANZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-2-33-24-10-8-23(9-11-24)25(32)31(18-19-6-4-3-5-7-19)27-30-29-26(34-27)28-15-20-12-21(16-28)14-22(13-20)17-28/h3-11,20-22H,2,12-18H2,1H3.
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-N-benzyl-4-ethoxybenzamide has a molecular weight of 473.64 g/mol, XLogP of 6.25, 7 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]-N-benzyl-4-ethoxybenzamide is sourced from PubChem (CID 4061628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).