(3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol

C13H17N3OS — CID 133451823

IUPAC(3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol
SMILESC[C@@H](CCO)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C13H17N3OS/c1-10(7-8-17)14-13-16-15-12(18-13)9-11-5-3-2-4-6-11/h2-6,10,17H,7-9H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyNYFAGNYYKKFQFY-JTQLQIEISA-N
MW263.37 g/mol
LogP2.31
Rot. Bonds6

About (3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol

(3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol (PubChem CID 133451823) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is (3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol
PubChem CID133451823
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name(3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol
SMILESC[C@@H](CCO)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C13H17N3OS/c1-10(7-8-17)14-13-16-15-12(18-13)9-11-5-3-2-4-6-11/h2-6,10,17H,7-9H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyNYFAGNYYKKFQFY-JTQLQIEISA-N
XLogP2.31
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol with MolForge

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Related Compounds

(3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
CID 133451818
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
(5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid
CID 174221650
5-benzyl-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 13380651
N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260764
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid
CID 107648177
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-ethoxyacetamide;hydrochloride
CID 163328991
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-ethylphenyl)propanamide
CID 18272399
4-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 56920172
4-amino-N-(5-benzyl-1,3,4-thiadiazol-2-yl)butanamide
CID 39182812
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol?
The IUPAC name of (3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol (CID 133451823) is (3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol.
What is the SMILES notation for (3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol?
The canonical SMILES for (3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol is C[C@@H](CCO)Nc1nnc(Cc2ccccc2)s1.
What is the InChIKey of (3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol?
The InChIKey is NYFAGNYYKKFQFY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10(7-8-17)14-13-16-15-12(18-13)9-11-5-3-2-4-6-11/h2-6,10,17H,7-9H2,1H3,(H,14,16)/t10-/m0/s1.
What are the key properties of (3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol?
(3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol has a molecular weight of 263.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol is sourced from PubChem (CID 133451823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).