4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol

C14H18ClN3OS — CID 106503504

IUPAC4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
SMILESCCCNCCCc1nnc(-c2cc(O)ccc2Cl)s1
InChIInChI=1S/C14H18ClN3OS/c1-2-7-16-8-3-4-13-17-18-14(20-13)11-9-10(19)5-6-12(11)15/h5-6,9,16,19H,2-4,7-8H2,1H3
InChIKeyTXRAPMCRDQMODB-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.50
Rot. Bonds7

About 4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol

4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol (PubChem CID 106503504) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol.

Molecular Properties

Compound Name4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
PubChem CID106503504
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
SMILESCCCNCCCc1nnc(-c2cc(O)ccc2Cl)s1
InChIInChI=1S/C14H18ClN3OS/c1-2-7-16-8-3-4-13-17-18-14(20-13)11-9-10(19)5-6-12(11)15/h5-6,9,16,19H,2-4,7-8H2,1H3
InChIKeyTXRAPMCRDQMODB-UHFFFAOYSA-N
XLogP3.50
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.50
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

4-chloro-3-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]phenol
CID 106503495
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 81461172
N-propyl-3-(5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazol-2-yl)propan-1-amine
CID 80739251
3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one
CID 136812823
3-[5-(5-bromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 107966932
3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 114031492
3-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 104786719
3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81306922
5-(2,5-dichlorophenyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 61036809
3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82811298
N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81478434
3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81116623

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol?
The IUPAC name of 4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol (CID 106503504) is 4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol.
What is the SMILES notation for 4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol?
The canonical SMILES for 4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol is CCCNCCCc1nnc(-c2cc(O)ccc2Cl)s1.
What is the InChIKey of 4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol?
The InChIKey is TXRAPMCRDQMODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-2-7-16-8-3-4-13-17-18-14(20-13)11-9-10(19)5-6-12(11)15/h5-6,9,16,19H,2-4,7-8H2,1H3.
What are the key properties of 4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol?
4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol has a molecular weight of 311.84 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol is sourced from PubChem (CID 106503504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).