N-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride

C26H35ClN2OS — CID 14146300

IUPACN-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1.Cl
InChIInChI=1S/C26H34N2OS.ClH/c1-3-5-17-28(18-6-4-2)19-10-20-29-24-15-13-22(14-16-24)25-21-30-26(27-25)23-11-8-7-9-12-23;/h7-9,11-16,21H,3-6,10,17-20H2,1-2H3;1H
InChIKeySOAPPZLRDQDTMB-UHFFFAOYSA-N
MW459.10 g/mol
LogP7.57
Rot. Bonds13

About N-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride

N-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride (PubChem CID 14146300) has the molecular formula C26H35ClN2OS and a molecular weight of 459.10 g/mol. Its IUPAC name is N-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride
PubChem CID14146300
Molecular FormulaC26H35ClN2OS
Molecular Weight459.10 g/mol
Exact Mass458.22
IUPAC NameN-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1.Cl
InChIInChI=1S/C26H34N2OS.ClH/c1-3-5-17-28(18-6-4-2)19-10-20-29-24-15-13-22(14-16-24)25-21-30-26(27-25)23-11-8-7-9-12-23;/h7-9,11-16,21H,3-6,10,17-20H2,1-2H3;1H
InChIKeySOAPPZLRDQDTMB-UHFFFAOYSA-N
XLogP7.57
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.10
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride?
The IUPAC name of N-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride (CID 14146300) is N-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride is CCCCN(CCCC)CCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1.Cl.
What is the InChIKey of N-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride?
The InChIKey is SOAPPZLRDQDTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2OS.ClH/c1-3-5-17-28(18-6-4-2)19-10-20-29-24-15-13-22(14-16-24)25-21-30-26(27-25)23-11-8-7-9-12-23;/h7-9,11-16,21H,3-6,10,17-20H2,1-2H3;1H.
What are the key properties of N-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride?
N-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride has a molecular weight of 459.10 g/mol, XLogP of 7.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 14146300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).