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

C24H25FN4O3S — CID 56967702

IUPACmethyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)cs2)c1
InChIInChI=1S/C24H25FN4O3S/c1-32-24(31)17-5-2-4-16(12-17)23-28-20(14-33-23)22(30)27-19-7-3-6-18(25)21(19)29-10-8-15(13-26)9-11-29/h2-7,12,14-15H,8-11,13,26H2,1H3,(H,27,30)
InChIKeyJOKUSYKQXNQAIJ-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.16
Rot. Bonds6

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

methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate (PubChem CID 56967702) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate
PubChem CID56967702
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC Namemethyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)cs2)c1
InChIInChI=1S/C24H25FN4O3S/c1-32-24(31)17-5-2-4-16(12-17)23-28-20(14-33-23)22(30)27-19-7-3-6-18(25)21(19)29-10-8-15(13-26)9-11-29/h2-7,12,14-15H,8-11,13,26H2,1H3,(H,27,30)
InChIKeyJOKUSYKQXNQAIJ-UHFFFAOYSA-N
XLogP4.16
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate (CID 56967702) is methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate is COC(=O)c1cccc(-c2nc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)cs2)c1.
What is the InChIKey of methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate?
The InChIKey is JOKUSYKQXNQAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-32-24(31)17-5-2-4-16(12-17)23-28-20(14-33-23)22(30)27-19-7-3-6-18(25)21(19)29-10-8-15(13-26)9-11-29/h2-7,12,14-15H,8-11,13,26H2,1H3,(H,27,30).
What are the key properties of methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate?
methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate has a molecular weight of 468.55 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]carbamoyl]-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 56967702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).