3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine

C32H37ClN2O2S — CID 71463041

IUPAC3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)sc1-c1ccc(OCCCN(CC)CC)cc1
InChIInChI=1S/C32H37ClN2O2S/c1-4-7-9-30-31(24-10-16-27(17-11-24)36-23-8-22-35(5-2)6-3)38-32(34-30)25-12-18-28(19-13-25)37-29-20-14-26(33)15-21-29/h10-21H,4-9,22-23H2,1-3H3
InChIKeyJDHVIQVHEOLHHB-UHFFFAOYSA-N
MW549.18 g/mol
LogP9.38
Rot. Bonds14

About 3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 71463041) has the molecular formula C32H37ClN2O2S and a molecular weight of 549.18 g/mol. Its IUPAC name is 3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID71463041
Molecular FormulaC32H37ClN2O2S
Molecular Weight549.18 g/mol
Exact Mass548.23
IUPAC Name3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)sc1-c1ccc(OCCCN(CC)CC)cc1
InChIInChI=1S/C32H37ClN2O2S/c1-4-7-9-30-31(24-10-16-27(17-11-24)36-23-8-22-35(5-2)6-3)38-32(34-30)25-12-18-28(19-13-25)37-29-20-14-26(33)15-21-29/h10-21H,4-9,22-23H2,1-3H3
InChIKeyJDHVIQVHEOLHHB-UHFFFAOYSA-N
XLogP9.38
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.18
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 71463041) is 3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)sc1-c1ccc(OCCCN(CC)CC)cc1.
What is the InChIKey of 3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is JDHVIQVHEOLHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN2O2S/c1-4-7-9-30-31(24-10-16-27(17-11-24)36-23-8-22-35(5-2)6-3)38-32(34-30)25-12-18-28(19-13-25)37-29-20-14-26(33)15-21-29/h10-21H,4-9,22-23H2,1-3H3.
What are the key properties of 3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 549.18 g/mol, XLogP of 9.38, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-butyl-2-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-5-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 71463041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).