methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate

C23H24FN5O3S — CID 56967769

IUPACmethyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2nc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)cs2)c1
InChIInChI=1S/C23H24FN5O3S/c1-32-23(31)16-9-15(11-26-12-16)22-28-19(13-33-22)21(30)27-18-4-2-3-17(24)20(18)29-7-5-14(10-25)6-8-29/h2-4,9,11-14H,5-8,10,25H2,1H3,(H,27,30)
InChIKeyNAUFTWWMYTZKOX-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.56
Rot. Bonds6

About methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate

methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate (PubChem CID 56967769) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate
PubChem CID56967769
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Namemethyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2nc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)cs2)c1
InChIInChI=1S/C23H24FN5O3S/c1-32-23(31)16-9-15(11-26-12-16)22-28-19(13-33-22)21(30)27-18-4-2-3-17(24)20(18)29-7-5-14(10-25)6-8-29/h2-4,9,11-14H,5-8,10,25H2,1H3,(H,27,30)
InChIKeyNAUFTWWMYTZKOX-UHFFFAOYSA-N
XLogP3.56
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

[(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 59455670
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7477474
2-(2,6-difluorophenyl)-N-[4-(oxan-4-ylcarbamoyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 71262605
2-(2,6-difluorophenyl)-N-[4-(piperazine-1-carbonyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 71262739
Ethyl 2-[(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 25582978
2-(2,6-difluorophenyl)-N-[3-(piperazine-1-carbonyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide
CID 177371018
N-[3-(4-aminopiperidine-1-carbonyl)-4-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 177371019
N-[3-(3-aminopiperidine-1-carbonyl)-4-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 177371020
2-(2,6-difluorophenyl)-N-[3-(oxan-4-ylcarbamoyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide
CID 177371021
Methyl 2-(2-(pyrazin-2-yl)thiazole-4-carboxamido)benzoate
CID 49676460
N-((1-nicotinoylpiperidin-4-yl)methyl)-2-phenylthiazole-4-carboxamide
CID 71806956
Methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate
CID 56967702

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate (CID 56967769) is methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2nc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)cs2)c1.
What is the InChIKey of methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The InChIKey is NAUFTWWMYTZKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-32-23(31)16-9-15(11-26-12-16)22-28-19(13-33-22)21(30)27-18-4-2-3-17(24)20(18)29-7-5-14(10-25)6-8-29/h2-4,9,11-14H,5-8,10,25H2,1H3,(H,27,30).
What are the key properties of methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate?
methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 56967769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).