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

C25H33ClN2OS — CID 14146318

IUPACN-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCOc1ccc(-c2csc(-c3ccccc3)n2)cc1.Cl
InChIInChI=1S/C25H32N2OS.ClH/c1-3-5-16-27(17-6-4-2)18-19-28-23-14-12-21(13-15-23)24-20-29-25(26-24)22-10-8-7-9-11-22;/h7-15,20H,3-6,16-19H2,1-2H3;1H
InChIKeyDMYCWQPBZBPXJW-UHFFFAOYSA-N
MW445.07 g/mol
LogP7.18
Rot. Bonds12

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

N-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride (PubChem CID 14146318) has the molecular formula C25H33ClN2OS and a molecular weight of 445.07 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride
PubChem CID14146318
Molecular FormulaC25H33ClN2OS
Molecular Weight445.07 g/mol
Exact Mass444.20
IUPAC NameN-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCOc1ccc(-c2csc(-c3ccccc3)n2)cc1.Cl
InChIInChI=1S/C25H32N2OS.ClH/c1-3-5-16-27(17-6-4-2)18-19-28-23-14-12-21(13-15-23)24-20-29-25(26-24)22-10-8-7-9-11-22;/h7-15,20H,3-6,16-19H2,1-2H3;1H
InChIKeyDMYCWQPBZBPXJW-UHFFFAOYSA-N
XLogP7.18
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.07
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride?
The IUPAC name of N-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride (CID 14146318) is N-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride is CCCCN(CCCC)CCOc1ccc(-c2csc(-c3ccccc3)n2)cc1.Cl.
What is the InChIKey of N-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride?
The InChIKey is DMYCWQPBZBPXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2OS.ClH/c1-3-5-16-27(17-6-4-2)18-19-28-23-14-12-21(13-15-23)24-20-29-25(26-24)22-10-8-7-9-11-22;/h7-15,20H,3-6,16-19H2,1-2H3;1H.
What are the key properties of N-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride?
N-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride has a molecular weight of 445.07 g/mol, XLogP of 7.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]ethyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 14146318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).