N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C26H27FN6O2S — CID 66803421

IUPACN-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESNC1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4CO)c3)n2)C1
InChIInChI=1S/C26H27FN6O2S/c27-21-8-3-9-22(24(21)32-10-4-7-20(28)14-32)30-25(35)23-16-36-26(31-23)19-11-29-33(13-19)12-17-5-1-2-6-18(17)15-34/h1-3,5-6,8-9,11,13,16,20,34H,4,7,10,12,14-15,28H2,(H,30,35)
InChIKeyLNGYQMWPNWNVMC-UHFFFAOYSA-N
MW506.61 g/mol
LogP3.87
Rot. Bonds7

About N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 66803421) has the molecular formula C26H27FN6O2S and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID66803421
Molecular FormulaC26H27FN6O2S
Molecular Weight506.61 g/mol
Exact Mass506.19
IUPAC NameN-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESNC1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4CO)c3)n2)C1
InChIInChI=1S/C26H27FN6O2S/c27-21-8-3-9-22(24(21)32-10-4-7-20(28)14-32)30-25(35)23-16-36-26(31-23)19-11-29-33(13-19)12-17-5-1-2-6-18(17)15-34/h1-3,5-6,8-9,11,13,16,20,34H,4,7,10,12,14-15,28H2,(H,30,35)
InChIKeyLNGYQMWPNWNVMC-UHFFFAOYSA-N
XLogP3.87
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 66803421) is N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is NC1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4CO)c3)n2)C1.
What is the InChIKey of N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LNGYQMWPNWNVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2S/c27-21-8-3-9-22(24(21)32-10-4-7-20(28)14-32)30-25(35)23-16-36-26(31-23)19-11-29-33(13-19)12-17-5-1-2-6-18(17)15-34/h1-3,5-6,8-9,11,13,16,20,34H,4,7,10,12,14-15,28H2,(H,30,35).
What are the key properties of N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminopiperidin-1-yl)-3-fluorophenyl]-2-[1-[[2-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66803421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).