N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine

C13H17N3S — CID 112755681

IUPACN-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(Cc2ccncc2)s1
InChIInChI=1S/C13H17N3S/c1-2-5-15-10-13-16-9-12(17-13)8-11-3-6-14-7-4-11/h3-4,6-7,9,15H,2,5,8,10H2,1H3
InChIKeyNYPDVGYMBXGSPD-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.63
Rot. Bonds6

About N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine

N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 112755681) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID112755681
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(Cc2ccncc2)s1
InChIInChI=1S/C13H17N3S/c1-2-5-15-10-13-16-9-12(17-13)8-11-3-6-14-7-4-11/h3-4,6-7,9,15H,2,5,8,10H2,1H3
InChIKeyNYPDVGYMBXGSPD-UHFFFAOYSA-N
XLogP2.63
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.63
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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Related Compounds

N-[[2-[(4-methylphenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62329930
N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 61283101
2-methyl-N-[[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 62551604
N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 82422371
N-[[2-(cyclopentylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 65140276
N-[[2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82424873
2-(5-methyl-1,3-thiazol-2-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 115640601
N-[[5-(2-methyl-4-pyridinyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 112755708
N-[[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82424672
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-pyridin-3-ylethanamine
CID 54883723
N-[[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82423466
N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]propan-1-amine
CID 23397058

Frequently Asked Questions

What is the IUPAC name of N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 112755681) is N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is CCCNCc1ncc(Cc2ccncc2)s1.
What is the InChIKey of N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is NYPDVGYMBXGSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-5-15-10-13-16-9-12(17-13)8-11-3-6-14-7-4-11/h3-4,6-7,9,15H,2,5,8,10H2,1H3.
What are the key properties of N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 247.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(pyridin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 112755681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).