4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid

C21H24FN5O3S — CID 177360502

IUPAC4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid
SMILESCOC1CCN(c2ccc(-c3nc(CNC4=CCCN=C4)c(C(=O)O)s3)c(F)n2)CC1
InChIInChI=1S/C21H24FN5O3S/c1-30-14-6-9-27(10-7-14)17-5-4-15(19(22)26-17)20-25-16(18(31-20)21(28)29)12-24-13-3-2-8-23-11-13/h3-5,11,14,24H,2,6-10,12H2,1H3,(H,28,29)
InChIKeyLOTMPILGCVMWJL-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.11
Rot. Bonds7

About 4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid

4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 177360502) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid
PubChem CID177360502
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid
SMILESCOC1CCN(c2ccc(-c3nc(CNC4=CCCN=C4)c(C(=O)O)s3)c(F)n2)CC1
InChIInChI=1S/C21H24FN5O3S/c1-30-14-6-9-27(10-7-14)17-5-4-15(19(22)26-17)20-25-16(18(31-20)21(28)29)12-24-13-3-2-8-23-11-13/h3-5,11,14,24H,2,6-10,12H2,1H3,(H,28,29)
InChIKeyLOTMPILGCVMWJL-UHFFFAOYSA-N
XLogP3.11
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxypropan-2-yl)-N-[5-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide
CID 44548270
4-(4-methoxypiperidin-1-yl)-N-propylpyrimidin-2-amine
CID 80784615
2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114359912
4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107935411
4-fluoro-6-(4-methoxypiperidin-1-yl)pyrimidine
CID 115416496
3-(4-methoxypiperidin-1-yl)pyridazine-4-carboxylic acid
CID 80517729
[4-(4-methoxypiperidin-1-yl)pyrimidin-2-yl]methanamine
CID 121204980
3-chloro-6-(4-methoxypiperidin-1-yl)pyridazine
CID 43216589
N-[[3-chloro-6-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]methyl]ethanamine
CID 103539397
2-[2-(18F)fluoro-6-[(3S)-3-methoxypiperidin-1-yl]-3-pyridinyl]-1H-indol-6-ol
CID 176652140
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-(4-methoxypiperidin-1-yl)-4-methylpyridine-3-carboxamide
CID 67287264
[1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate
CID 174432844

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid (CID 177360502) is 4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid is COC1CCN(c2ccc(-c3nc(CNC4=CCCN=C4)c(C(=O)O)s3)c(F)n2)CC1.
What is the InChIKey of 4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is LOTMPILGCVMWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-30-14-6-9-27(10-7-14)17-5-4-15(19(22)26-17)20-25-16(18(31-20)21(28)29)12-24-13-3-2-8-23-11-13/h3-5,11,14,24H,2,6-10,12H2,1H3,(H,28,29).
What are the key properties of 4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid?
4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydropyridin-5-ylamino)methyl]-2-[2-fluoro-6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 177360502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).