methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate

C23H24FN5O3S — CID 56967828

IUPACmethyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2nc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)cs2)n1
InChIInChI=1S/C23H24FN5O3S/c1-32-23(31)18-7-3-6-17(26-18)22-28-19(13-33-22)21(30)27-16-5-2-4-15(24)20(16)29-10-8-14(12-25)9-11-29/h2-7,13-14H,8-12,25H2,1H3,(H,27,30)
InChIKeyZCQITXSZIBHENQ-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.56
Rot. Bonds6

About methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate

methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate (PubChem CID 56967828) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate
PubChem CID56967828
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Namemethyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2nc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)cs2)n1
InChIInChI=1S/C23H24FN5O3S/c1-32-23(31)18-7-3-6-17(26-18)22-28-19(13-33-22)21(30)27-16-5-2-4-15(24)20(16)29-10-8-14(12-25)9-11-29/h2-7,13-14H,8-12,25H2,1H3,(H,27,30)
InChIKeyZCQITXSZIBHENQ-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 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-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
Methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate
CID 56967702
Methyl 5-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylate
CID 56967769
Methyl 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate
CID 56967827
4-[4-[[2-[4-(Aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
CID 67517868
3-[4-[[2-[4-(Aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoic acid
CID 123393444
6-[4-[[2-[4-(Aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
CID 123689906
[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 143858590
Methyl 3-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 3701323
Methyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 30486075
Ethyl 2-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 30486162
Ethyl 4-[[2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 30486165

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate (CID 56967828) is methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2nc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)cs2)n1.
What is the InChIKey of methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate?
The InChIKey is ZCQITXSZIBHENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-32-23(31)18-7-3-6-17(26-18)22-28-19(13-33-22)21(30)27-16-5-2-4-15(24)20(16)29-10-8-14(12-25)9-11-29/h2-7,13-14H,8-12,25H2,1H3,(H,27,30).
What are the key properties of methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate?
methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-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 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 56967828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).