N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine

C29H32ClN5OS — CID 59129023

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(C2CCN(Cc3ccccc3Cl)CC2)s1
InChIInChI=1S/C29H32ClN5OS/c1-29(2,3)22-10-5-7-13-25(22)36-26-24(12-8-16-31-26)32-28-34-33-27(37-28)20-14-17-35(18-15-20)19-21-9-4-6-11-23(21)30/h4-13,16,20H,14-15,17-19H2,1-3H3,(H,32,34)
InChIKeySKRFNZGRRVROMI-UHFFFAOYSA-N
MW534.13 g/mol
LogP7.80
Rot. Bonds7

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 59129023) has the molecular formula C29H32ClN5OS and a molecular weight of 534.13 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine
PubChem CID59129023
Molecular FormulaC29H32ClN5OS
Molecular Weight534.13 g/mol
Exact Mass533.20
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(C2CCN(Cc3ccccc3Cl)CC2)s1
InChIInChI=1S/C29H32ClN5OS/c1-29(2,3)22-10-5-7-13-25(22)36-26-24(12-8-16-31-26)32-28-34-33-27(37-28)20-14-17-35(18-15-20)19-21-9-4-6-11-23(21)30/h4-13,16,20H,14-15,17-19H2,1-3H3,(H,32,34)
InChIKeySKRFNZGRRVROMI-UHFFFAOYSA-N
XLogP7.80
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.13
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine (CID 59129023) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(C2CCN(Cc3ccccc3Cl)CC2)s1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is SKRFNZGRRVROMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5OS/c1-29(2,3)22-10-5-7-13-25(22)36-26-24(12-8-16-31-26)32-28-34-33-27(37-28)20-14-17-35(18-15-20)19-21-9-4-6-11-23(21)30/h4-13,16,20H,14-15,17-19H2,1-3H3,(H,32,34).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 534.13 g/mol, XLogP of 7.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 59129023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).