N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine

C23H22N4OS — CID 11704091

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C23H22N4OS/c1-23(2,3)17-12-7-8-14-19(17)28-20-18(13-9-15-24-20)25-22-27-26-21(29-22)16-10-5-4-6-11-16/h4-15H,1-3H3,(H,25,27)
InChIKeyQDPVXMRIMQINRW-UHFFFAOYSA-N
MW402.52 g/mol
LogP6.43
Rot. Bonds5

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 11704091) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID11704091
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C23H22N4OS/c1-23(2,3)17-12-7-8-14-19(17)28-20-18(13-9-15-24-20)25-22-27-26-21(29-22)16-10-5-4-6-11-16/h4-15H,1-3H3,(H,25,27)
InChIKeyQDPVXMRIMQINRW-UHFFFAOYSA-N
XLogP6.43
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine (CID 11704091) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is QDPVXMRIMQINRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-23(2,3)17-12-7-8-14-19(17)28-20-18(13-9-15-24-20)25-22-27-26-21(29-22)16-10-5-4-6-11-16/h4-15H,1-3H3,(H,25,27).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 402.52 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 11704091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).