4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine

C21H32BrN3S — CID 18981289

IUPAC4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine
SMILESCCCCCN(CCCCC)CCc1sc(N)nc1-c1ccc(Br)cc1
InChIInChI=1S/C21H32BrN3S/c1-3-5-7-14-25(15-8-6-4-2)16-13-19-20(24-21(23)26-19)17-9-11-18(22)12-10-17/h9-12H,3-8,13-16H2,1-2H3,(H2,23,24)
InChIKeyULTWTBFFTCMCEX-UHFFFAOYSA-N
MW438.48 g/mol
LogP6.38
Rot. Bonds12

About 4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine

4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine (PubChem CID 18981289) has the molecular formula C21H32BrN3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine
PubChem CID18981289
Molecular FormulaC21H32BrN3S
Molecular Weight438.48 g/mol
Exact Mass437.15
IUPAC Name4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine
SMILESCCCCCN(CCCCC)CCc1sc(N)nc1-c1ccc(Br)cc1
InChIInChI=1S/C21H32BrN3S/c1-3-5-7-14-25(15-8-6-4-2)16-13-19-20(24-21(23)26-19)17-9-11-18(22)12-10-17/h9-12H,3-8,13-16H2,1-2H3,(H2,23,24)
InChIKeyULTWTBFFTCMCEX-UHFFFAOYSA-N
XLogP6.38
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 56.38
H-Bond Donors ≤ 51
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 4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine (CID 18981289) is 4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine is CCCCCN(CCCCC)CCc1sc(N)nc1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine?
The InChIKey is ULTWTBFFTCMCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrN3S/c1-3-5-7-14-25(15-8-6-4-2)16-13-19-20(24-21(23)26-19)17-9-11-18(22)12-10-17/h9-12H,3-8,13-16H2,1-2H3,(H2,23,24).
What are the key properties of 4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine?
4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine has a molecular weight of 438.48 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-5-[2-(dipentylamino)ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 18981289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).