2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol

C14H17ClFN3OS — CID 133430922

IUPAC2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol
SMILESCC(C)(C)c1nnc(NCC(O)c2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C14H17ClFN3OS/c1-14(2,3)12-18-19-13(21-12)17-7-11(20)8-4-5-9(15)10(16)6-8/h4-6,11,20H,7H2,1-3H3,(H,17,19)
InChIKeyBFBLUPOQYRFCKE-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.77
Rot. Bonds4

About 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol

2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol (PubChem CID 133430922) has the molecular formula C14H17ClFN3OS and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol
PubChem CID133430922
Molecular FormulaC14H17ClFN3OS
Molecular Weight329.83 g/mol
Exact Mass329.08
IUPAC Name2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol
SMILESCC(C)(C)c1nnc(NCC(O)c2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C14H17ClFN3OS/c1-14(2,3)12-18-19-13(21-12)17-7-11(20)8-4-5-9(15)10(16)6-8/h4-6,11,20H,7H2,1-3H3,(H,17,19)
InChIKeyBFBLUPOQYRFCKE-UHFFFAOYSA-N
XLogP3.77
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 45821321
1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 45821425
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 51080309
(3-Chloro-4-fluorophenyl)-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanol
CID 132464723
(3-Chloro-4-fluorophenyl)-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)methanol
CID 71447382
1-(4-Methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 86799524
1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 94024727
1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 94024728
1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 94024748
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 94024749
1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 94823656
1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 94823657

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol?
The IUPAC name of 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol (CID 133430922) is 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol?
The canonical SMILES for 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol is CC(C)(C)c1nnc(NCC(O)c2ccc(Cl)c(F)c2)s1.
What is the InChIKey of 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol?
The InChIKey is BFBLUPOQYRFCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3OS/c1-14(2,3)12-18-19-13(21-12)17-7-11(20)8-4-5-9(15)10(16)6-8/h4-6,11,20H,7H2,1-3H3,(H,17,19).
What are the key properties of 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol?
2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol has a molecular weight of 329.83 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol is sourced from PubChem (CID 133430922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).