1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

C21H23N5OS2 — CID 24792102

IUPAC1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
SMILESCSc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1
InChIInChI=1S/C21H23N5OS2/c1-28-21-22-10-15(11-23-21)12-26-7-5-16(6-8-26)20(27)25-18-4-2-3-17(9-18)19-13-29-14-24-19/h2-4,9-11,13-14,16H,5-8,12H2,1H3,(H,25,27)
InChIKeyGUDCJDDWCVHWCJ-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.17
Rot. Bonds6

About 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide (PubChem CID 24792102) has the molecular formula C21H23N5OS2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
PubChem CID24792102
Molecular FormulaC21H23N5OS2
Molecular Weight425.58 g/mol
Exact Mass425.13
IUPAC Name1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
SMILESCSc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1
InChIInChI=1S/C21H23N5OS2/c1-28-21-22-10-15(11-23-21)12-26-7-5-16(6-8-26)20(27)25-18-4-2-3-17(9-18)19-13-29-14-24-19/h2-4,9-11,13-14,16H,5-8,12H2,1H3,(H,25,27)
InChIKeyGUDCJDDWCVHWCJ-UHFFFAOYSA-N
XLogP4.17
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide (CID 24792102) is 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide is CSc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1.
What is the InChIKey of 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is GUDCJDDWCVHWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS2/c1-28-21-22-10-15(11-23-21)12-26-7-5-16(6-8-26)20(27)25-18-4-2-3-17(9-18)19-13-29-14-24-19/h2-4,9-11,13-14,16H,5-8,12H2,1H3,(H,25,27).
What are the key properties of 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide?
1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 24792102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).