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

C27H36N2OS — CID 21282291

IUPACN-butyl-N-[1-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)C(CC)Oc1ccc(-c2csc(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C27H36N2OS/c1-5-8-18-29(19-9-6-2)26(7-3)30-24-16-14-22(15-17-24)25-20-31-27(28-25)23-12-10-21(4)11-13-23/h10-17,20,26H,5-9,18-19H2,1-4H3
InChIKeyUSZYDJHBDYKKMQ-UHFFFAOYSA-N
MW436.67 g/mol
LogP7.80
Rot. Bonds12

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

N-butyl-N-[1-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine (PubChem CID 21282291) has the molecular formula C27H36N2OS and a molecular weight of 436.67 g/mol. Its IUPAC name is N-butyl-N-[1-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[1-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine
PubChem CID21282291
Molecular FormulaC27H36N2OS
Molecular Weight436.67 g/mol
Exact Mass436.25
IUPAC NameN-butyl-N-[1-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)C(CC)Oc1ccc(-c2csc(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C27H36N2OS/c1-5-8-18-29(19-9-6-2)26(7-3)30-24-16-14-22(15-17-24)25-20-31-27(28-25)23-12-10-21(4)11-13-23/h10-17,20,26H,5-9,18-19H2,1-4H3
InChIKeyUSZYDJHBDYKKMQ-UHFFFAOYSA-N
XLogP7.80
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 57.80
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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Related Compounds

N-butyl-N-[1-[3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine
CID 70415710
N,N-dibutyl-5-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]pentan-1-amine
CID 14146321
2-[4-[1-(dibutylamino)propoxy]phenyl]imidazo[1,2-a]pyridin-8-ol
CID 18388171
2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole
CID 20944735
[2-[4-[1-(dibutylamino)propoxy]phenyl]imidazo[1,2-a]pyridin-8-yl] benzoate
CID 18388185
N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pentanamide
CID 108738364
2-(4-methoxyphenyl)-4-phenyl-1,3-thiazole;hydrobromide
CID 171114672
5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-propoxyaniline
CID 82152285
2-(2,6-dichloro-4-pyridinyl)-4-(4-methylphenyl)-1,3-thiazole
CID 2798615
4-ethoxy-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzenesulfonamide
CID 108782450
1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea
CID 108738416
4-[4-(4-propylphenyl)-1,3-thiazol-2-yl]aniline
CID 43667849

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[1-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine?
The IUPAC name of N-butyl-N-[1-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine (CID 21282291) is N-butyl-N-[1-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[1-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[1-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine is CCCCN(CCCC)C(CC)Oc1ccc(-c2csc(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of N-butyl-N-[1-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine?
The InChIKey is USZYDJHBDYKKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2OS/c1-5-8-18-29(19-9-6-2)26(7-3)30-24-16-14-22(15-17-24)25-20-31-27(28-25)23-12-10-21(4)11-13-23/h10-17,20,26H,5-9,18-19H2,1-4H3.
What are the key properties of N-butyl-N-[1-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine?
N-butyl-N-[1-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine has a molecular weight of 436.67 g/mol, XLogP of 7.80, 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-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenoxy]propyl]butan-1-amine is sourced from PubChem (CID 21282291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).