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

C22H25N5OS — CID 24791655

IUPAC1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
SMILESCCc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)cn1
InChIInChI=1S/C22H25N5OS/c1-2-21-23-10-16(11-24-21)12-27-9-3-4-18(13-27)22(28)26-19-7-5-17(6-8-19)20-14-29-15-25-20/h5-8,10-11,14-15,18H,2-4,9,12-13H2,1H3,(H,26,28)
InChIKeySPLZQXIUUFYEIK-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.01
Rot. Bonds6

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

1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide (PubChem CID 24791655) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
PubChem CID24791655
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
SMILESCCc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)cn1
InChIInChI=1S/C22H25N5OS/c1-2-21-23-10-16(11-24-21)12-27-9-3-4-18(13-27)22(28)26-19-7-5-17(6-8-19)20-14-29-15-25-20/h5-8,10-11,14-15,18H,2-4,9,12-13H2,1H3,(H,26,28)
InChIKeySPLZQXIUUFYEIK-UHFFFAOYSA-N
XLogP4.01
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide (CID 24791655) is 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide is CCc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)cn1.
What is the InChIKey of 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide?
The InChIKey is SPLZQXIUUFYEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-2-21-23-10-16(11-24-21)12-27-9-3-4-18(13-27)22(28)26-19-7-5-17(6-8-19)20-14-29-15-25-20/h5-8,10-11,14-15,18H,2-4,9,12-13H2,1H3,(H,26,28).
What are the key properties of 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide?
1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 24791655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).