2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol

C18H18ClN3OS — CID 133494850

IUPAC2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol
SMILESCc1cccc(C(O)CNc2nnc(Cc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C18H18ClN3OS/c1-12-3-2-4-14(9-12)16(23)11-20-18-22-21-17(24-18)10-13-5-7-15(19)8-6-13/h2-9,16,23H,10-11H2,1H3,(H,20,22)
InChIKeyLODUXHLWVLPZIX-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.24
Rot. Bonds6

About 2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol

2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol (PubChem CID 133494850) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol
PubChem CID133494850
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol
SMILESCc1cccc(C(O)CNc2nnc(Cc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C18H18ClN3OS/c1-12-3-2-4-14(9-12)16(23)11-20-18-22-21-17(24-18)10-13-5-7-15(19)8-6-13/h2-9,16,23H,10-11H2,1H3,(H,20,22)
InChIKeyLODUXHLWVLPZIX-UHFFFAOYSA-N
XLogP4.24
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chlorophenyl)methyl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 133493717
1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propan-2-ol
CID 133465775
2-(2-chloroanilino)-1-(3-methylphenyl)ethanol
CID 82044958
3-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-N,2,2-trimethylpropanamide
CID 133494986
1-(4-chlorophenyl)-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethanol
CID 81360889
[1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol
CID 133494058
2-(2-aminoethylamino)-1-(3-methylphenyl)ethanol
CID 21482954
(1R)-1-(3-methylphenyl)-2-[(6-methyl-2-pyridinyl)amino]ethanol
CID 99704551
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
CID 3383419
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide
CID 1303973
1-(4-chlorophenyl)-2-[(3-methylphenyl)methylamino]ethanol
CID 60728914
1-(3-methylphenyl)-2-(propylamino)ethanol
CID 62774312

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol (CID 133494850) is 2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol is Cc1cccc(C(O)CNc2nnc(Cc3ccc(Cl)cc3)s2)c1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol?
The InChIKey is LODUXHLWVLPZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-12-3-2-4-14(9-12)16(23)11-20-18-22-21-17(24-18)10-13-5-7-15(19)8-6-13/h2-9,16,23H,10-11H2,1H3,(H,20,22).
What are the key properties of 2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol?
2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol has a molecular weight of 359.88 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol is sourced from PubChem (CID 133494850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).