N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine

C12H13Br2N3S — CID 113393720

IUPACN-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
SMILESCCC(NCc1ncc(Br)cc1Br)c1nccs1
InChIInChI=1S/C12H13Br2N3S/c1-2-10(12-15-3-4-18-12)17-7-11-9(14)5-8(13)6-16-11/h3-6,10,17H,2,7H2,1H3
InChIKeyQXYGSFWKGCYBNG-UHFFFAOYSA-N
MW391.13 g/mol
LogP4.30
Rot. Bonds5

About N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine

N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine (PubChem CID 113393720) has the molecular formula C12H13Br2N3S and a molecular weight of 391.13 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
PubChem CID113393720
Molecular FormulaC12H13Br2N3S
Molecular Weight391.13 g/mol
Exact Mass388.92
IUPAC NameN-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
SMILESCCC(NCc1ncc(Br)cc1Br)c1nccs1
InChIInChI=1S/C12H13Br2N3S/c1-2-10(12-15-3-4-18-12)17-7-11-9(14)5-8(13)6-16-11/h3-6,10,17H,2,7H2,1H3
InChIKeyQXYGSFWKGCYBNG-UHFFFAOYSA-N
XLogP4.30
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.13
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol
CID 104980532
N-[(3,5-dibromo-2-pyridinyl)methyl]-1-methylsulfanylbutan-2-amine
CID 104573880
2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline
CID 82841050
[(1S)-1-(1,3-thiazol-2-yl)propyl]hydrazine
CID 124537574
4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol
CID 103953541
2,3-dichloro-N-[1-(1,3-thiazol-2-yl)propyl]prop-2-en-1-amine
CID 79167749
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 81144527
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-(1,3-thiazol-2-yl)propan-1-amine
CID 103998333
3-[[1-(1,3-thiazol-2-yl)propylamino]methyl]pentan-3-ol
CID 104578211
5-bromo-2-chloro-N-[1-(1,3-thiazol-2-yl)propyl]pyrimidin-4-amine
CID 79072717
N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 81339461
2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid
CID 82894965

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine?
The IUPAC name of N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine (CID 113393720) is N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine?
The canonical SMILES for N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine is CCC(NCc1ncc(Br)cc1Br)c1nccs1.
What is the InChIKey of N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine?
The InChIKey is QXYGSFWKGCYBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3S/c1-2-10(12-15-3-4-18-12)17-7-11-9(14)5-8(13)6-16-11/h3-6,10,17H,2,7H2,1H3.
What are the key properties of N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine?
N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine has a molecular weight of 391.13 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine is sourced from PubChem (CID 113393720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).