2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol

C15H21N3OS — CID 82830189

IUPAC2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
SMILESCc1c(O)cccc1-c1nnc(CCCNC(C)C)s1
InChIInChI=1S/C15H21N3OS/c1-10(2)16-9-5-8-14-17-18-15(20-14)12-6-4-7-13(19)11(12)3/h4,6-7,10,16,19H,5,8-9H2,1-3H3
InChIKeyNJJSHIGDUPHDJV-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.15
Rot. Bonds6

About 2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol

2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol (PubChem CID 82830189) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol.

Molecular Properties

Compound Name2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
PubChem CID82830189
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
SMILESCc1c(O)cccc1-c1nnc(CCCNC(C)C)s1
InChIInChI=1S/C15H21N3OS/c1-10(2)16-9-5-8-14-17-18-15(20-14)12-6-4-7-13(19)11(12)3/h4,6-7,10,16,19H,5,8-9H2,1-3H3
InChIKeyNJJSHIGDUPHDJV-UHFFFAOYSA-N
XLogP3.15
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107101157
3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82830840
3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82811298
3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 104672993
3-[5-[2-(2-methoxyethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82830259
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568
N-[2-(5-quinoxalin-5-yl-1,3,4-thiadiazol-2-yl)ethyl]propan-2-amine
CID 104615846
N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81448764
N-[2-[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
CID 107942038
3-[5-(2-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 81477223
N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81478434
N-[3-[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 81252219

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol?
The IUPAC name of 2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol (CID 82830189) is 2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol.
What is the SMILES notation for 2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol?
The canonical SMILES for 2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol is Cc1c(O)cccc1-c1nnc(CCCNC(C)C)s1.
What is the InChIKey of 2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol?
The InChIKey is NJJSHIGDUPHDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-10(2)16-9-5-8-14-17-18-15(20-14)12-6-4-7-13(19)11(12)3/h4,6-7,10,16,19H,5,8-9H2,1-3H3.
What are the key properties of 2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol?
2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol has a molecular weight of 291.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol is sourced from PubChem (CID 82830189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).