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

C26H33ClN2OS — CID 70415710

IUPACN-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)C(CC)Oc1cccc(-c2csc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C26H33ClN2OS/c1-4-7-16-29(17-8-5-2)25(6-3)30-23-11-9-10-21(18-23)24-19-31-26(28-24)20-12-14-22(27)15-13-20/h9-15,18-19,25H,4-8,16-17H2,1-3H3
InChIKeyJZCQDCSHGCTLSN-UHFFFAOYSA-N
MW457.08 g/mol
LogP8.15
Rot. Bonds12

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

N-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine (PubChem CID 70415710) has the molecular formula C26H33ClN2OS and a molecular weight of 457.08 g/mol. Its IUPAC name is N-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine
PubChem CID70415710
Molecular FormulaC26H33ClN2OS
Molecular Weight457.08 g/mol
Exact Mass456.20
IUPAC NameN-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)C(CC)Oc1cccc(-c2csc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C26H33ClN2OS/c1-4-7-16-29(17-8-5-2)25(6-3)30-23-11-9-10-21(18-23)24-19-31-26(28-24)20-12-14-22(27)15-13-20/h9-15,18-19,25H,4-8,16-17H2,1-3H3
InChIKeyJZCQDCSHGCTLSN-UHFFFAOYSA-N
XLogP8.15
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.08
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine?
The IUPAC name of N-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine (CID 70415710) is N-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine is CCCCN(CCCC)C(CC)Oc1cccc(-c2csc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of N-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine?
The InChIKey is JZCQDCSHGCTLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2OS/c1-4-7-16-29(17-8-5-2)25(6-3)30-23-11-9-10-21(18-23)24-19-31-26(28-24)20-12-14-22(27)15-13-20/h9-15,18-19,25H,4-8,16-17H2,1-3H3.
What are the key properties of N-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine?
N-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine has a molecular weight of 457.08 g/mol, XLogP of 8.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine is sourced from PubChem (CID 70415710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).