N-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine

C14H17Br2N3S — CID 114363849

IUPACN-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCCc1nc(-c2ncc(Br)cc2Br)sc1CNCC
InChIInChI=1S/C14H17Br2N3S/c1-3-5-11-12(8-17-4-2)20-14(19-11)13-10(16)6-9(15)7-18-13/h6-7,17H,3-5,8H2,1-2H3
InChIKeyZVDUVLKIMMHVJT-UHFFFAOYSA-N
MW419.19 g/mol
LogP4.79
Rot. Bonds6

About N-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine

N-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 114363849) has the molecular formula C14H17Br2N3S and a molecular weight of 419.19 g/mol. Its IUPAC name is N-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID114363849
Molecular FormulaC14H17Br2N3S
Molecular Weight419.19 g/mol
Exact Mass416.95
IUPAC NameN-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCCc1nc(-c2ncc(Br)cc2Br)sc1CNCC
InChIInChI=1S/C14H17Br2N3S/c1-3-5-11-12(8-17-4-2)20-14(19-11)13-10(16)6-9(15)7-18-13/h6-7,17H,3-5,8H2,1-2H3
InChIKeyZVDUVLKIMMHVJT-UHFFFAOYSA-N
XLogP4.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine (CID 114363849) is N-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine is CCCc1nc(-c2ncc(Br)cc2Br)sc1CNCC.
What is the InChIKey of N-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is ZVDUVLKIMMHVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N3S/c1-3-5-11-12(8-17-4-2)20-14(19-11)13-10(16)6-9(15)7-18-13/h6-7,17H,3-5,8H2,1-2H3.
What are the key properties of N-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 419.19 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-dibromo-2-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 114363849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).