4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol

C15H21N3O2S — CID 106261095

IUPAC4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol
SMILESCOc1ccc(O)c(C(C)Nc2nnc(CC(C)C)s2)c1
InChIInChI=1S/C15H21N3O2S/c1-9(2)7-14-17-18-15(21-14)16-10(3)12-8-11(20-4)5-6-13(12)19/h5-6,8-10,19H,7H2,1-4H3,(H,16,18)
InChIKeyTUNPGZCSRVQDAN-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.62
Rot. Bonds6

About 4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol

4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol (PubChem CID 106261095) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol
PubChem CID106261095
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol
SMILESCOc1ccc(O)c(C(C)Nc2nnc(CC(C)C)s2)c1
InChIInChI=1S/C15H21N3O2S/c1-9(2)7-14-17-18-15(21-14)16-10(3)12-8-11(20-4)5-6-13(12)19/h5-6,8-10,19H,7H2,1-4H3,(H,16,18)
InChIKeyTUNPGZCSRVQDAN-UHFFFAOYSA-N
XLogP3.62
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol
CID 106260758
N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260814
N-[(2,5-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926054
2-bromo-5-methoxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 26068299
2-[1-(hydroxyamino)ethyl]-4-methoxyphenol
CID 82685754
2-methoxy-5-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 103926051
N-[1-(4-chlorophenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260466
2-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]propanamide
CID 43545388
N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine
CID 74767869
5-ethyl-N-[1-(2-methoxy-4-methylphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648085
7-methoxy-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide
CID 51277603
2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol
CID 107597660

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol (CID 106261095) is 4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol is COc1ccc(O)c(C(C)Nc2nnc(CC(C)C)s2)c1.
What is the InChIKey of 4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol?
The InChIKey is TUNPGZCSRVQDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-9(2)7-14-17-18-15(21-14)16-10(3)12-8-11(20-4)5-6-13(12)19/h5-6,8-10,19H,7H2,1-4H3,(H,16,18).
What are the key properties of 4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol?
4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol has a molecular weight of 307.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 106261095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).