1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine

C21H25N5S — CID 31259354

IUPAC1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine
SMILESCc1nccc(-c2cccc(N3CCC(NCCc4nccs4)CC3)c2)n1
InChIInChI=1S/C21H25N5S/c1-16-22-9-5-20(25-16)17-3-2-4-19(15-17)26-12-7-18(8-13-26)23-10-6-21-24-11-14-27-21/h2-5,9,11,14-15,18,23H,6-8,10,12-13H2,1H3
InChIKeyNCUNCSFTZLBXAF-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.71
Rot. Bonds6

About 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine

1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine (PubChem CID 31259354) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine
PubChem CID31259354
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine
SMILESCc1nccc(-c2cccc(N3CCC(NCCc4nccs4)CC3)c2)n1
InChIInChI=1S/C21H25N5S/c1-16-22-9-5-20(25-16)17-3-2-4-19(15-17)26-12-7-18(8-13-26)23-10-6-21-24-11-14-27-21/h2-5,9,11,14-15,18,23H,6-8,10,12-13H2,1H3
InChIKeyNCUNCSFTZLBXAF-UHFFFAOYSA-N
XLogP3.71
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine?
The IUPAC name of 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine (CID 31259354) is 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine is Cc1nccc(-c2cccc(N3CCC(NCCc4nccs4)CC3)c2)n1.
What is the InChIKey of 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine?
The InChIKey is NCUNCSFTZLBXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S/c1-16-22-9-5-20(25-16)17-3-2-4-19(15-17)26-12-7-18(8-13-26)23-10-6-21-24-11-14-27-21/h2-5,9,11,14-15,18,23H,6-8,10,12-13H2,1H3.
What are the key properties of 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine?
1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine has a molecular weight of 379.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 31259354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).