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

C23H24FN5O3S — CID 56967827

IUPACmethyl 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)cs2)ccn1
InChIInChI=1S/C23H24FN5O3S/c1-32-23(31)18-11-15(5-8-26-18)22-28-19(13-33-22)21(30)27-17-4-2-3-16(24)20(17)29-9-6-14(12-25)7-10-29/h2-5,8,11,13-14H,6-7,9-10,12,25H2,1H3,(H,27,30)
InChIKeyCMQUPWXKBJORSV-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.56
Rot. Bonds6

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

methyl 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate (PubChem CID 56967827) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate
PubChem CID56967827
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Namemethyl 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)cs2)ccn1
InChIInChI=1S/C23H24FN5O3S/c1-32-23(31)18-11-15(5-8-26-18)22-28-19(13-33-22)21(30)27-17-4-2-3-16(24)20(17)29-9-6-14(12-25)7-10-29/h2-5,8,11,13-14H,6-7,9-10,12,25H2,1H3,(H,27,30)
InChIKeyCMQUPWXKBJORSV-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 4-[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
N-(4-morpholin-2-ylphenyl)-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide
CID 67238911
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7477474
Methyl 2-(2-(pyrazin-2-yl)thiazole-4-carboxamido)benzoate
CID 49676460
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
5-[4-[[2-[4-(Aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
CID 56967770
Methyl 6-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate
CID 56967828
Ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate
CID 59826477
Ethyl 2-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylate
CID 67267260
2-[4-[[2-[4-(Aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
CID 67514660
4-[4-[[2-[4-(Aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
CID 67517868

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate (CID 56967827) is methyl 4-[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 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2nc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)cs2)ccn1.
What is the InChIKey of methyl 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate?
The InChIKey is CMQUPWXKBJORSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-32-23(31)18-11-15(5-8-26-18)22-28-19(13-33-22)21(30)27-17-4-2-3-16(24)20(17)29-9-6-14(12-25)7-10-29/h2-5,8,11,13-14H,6-7,9-10,12,25H2,1H3,(H,27,30).
What are the key properties of methyl 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate?
methyl 4-[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 4-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 56967827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).