N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C16H22FN3S — CID 114362695

IUPACN-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2ccncc2F)nc1C(C)(C)C
InChIInChI=1S/C16H22FN3S/c1-5-7-18-10-13-14(16(2,3)4)20-15(21-13)11-6-8-19-9-12(11)17/h6,8-9,18H,5,7,10H2,1-4H3
InChIKeyFLXNGMNBTTVIGN-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.14
Rot. Bonds5

About N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 114362695) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID114362695
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC NameN-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2ccncc2F)nc1C(C)(C)C
InChIInChI=1S/C16H22FN3S/c1-5-7-18-10-13-14(16(2,3)4)20-15(21-13)11-6-8-19-9-12(11)17/h6,8-9,18H,5,7,10H2,1-4H3
InChIKeyFLXNGMNBTTVIGN-UHFFFAOYSA-N
XLogP4.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[2-(3-fluoro-4-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114363649
N-[[2-(3-fluoro-4-pyridinyl)-4-propyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 114364551
4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 114359390
N-[[2-(3-ethyl-4-pyridinyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365234
N-[[4-tert-butyl-2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114362715
4-tert-butyl-N,N-dimethyl-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 55113095
N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82438785
N-[[2-(5-bromothiophen-2-yl)-4-tert-butyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114362567
N-[[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82439489
N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114362661
N-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 107932029
1-[4-tert-butyl-2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362442

Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 114362695) is N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(-c2ccncc2F)nc1C(C)(C)C.
What is the InChIKey of N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is FLXNGMNBTTVIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-5-7-18-10-13-14(16(2,3)4)20-15(21-13)11-6-8-19-9-12(11)17/h6,8-9,18H,5,7,10H2,1-4H3.
What are the key properties of N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 307.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 114362695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).