[3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone

C21H23N5OS — CID 169411424

IUPAC[3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
SMILESCCNc1ccnc(-c2cccc(C(=O)N3CCCCC3c3nccs3)c2)n1
InChIInChI=1S/C21H23N5OS/c1-2-22-18-9-10-23-19(25-18)15-6-5-7-16(14-15)21(27)26-12-4-3-8-17(26)20-24-11-13-28-20/h5-7,9-11,13-14,17H,2-4,8,12H2,1H3,(H,22,23,25)
InChIKeyUDQCCFQJAQOSCG-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.40
Rot. Bonds5

About [3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone

[3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone (PubChem CID 169411424) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is [3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
PubChem CID169411424
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name[3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
SMILESCCNc1ccnc(-c2cccc(C(=O)N3CCCCC3c3nccs3)c2)n1
InChIInChI=1S/C21H23N5OS/c1-2-22-18-9-10-23-19(25-18)15-6-5-7-16(14-15)21(27)26-12-4-3-8-17(26)20-24-11-13-28-20/h5-7,9-11,13-14,17H,2-4,8,12H2,1H3,(H,22,23,25)
InChIKeyUDQCCFQJAQOSCG-UHFFFAOYSA-N
XLogP4.40
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone (CID 169411424) is [3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone is CCNc1ccnc(-c2cccc(C(=O)N3CCCCC3c3nccs3)c2)n1.
What is the InChIKey of [3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is UDQCCFQJAQOSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-2-22-18-9-10-23-19(25-18)15-6-5-7-16(14-15)21(27)26-12-4-3-8-17(26)20-24-11-13-28-20/h5-7,9-11,13-14,17H,2-4,8,12H2,1H3,(H,22,23,25).
What are the key properties of [3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
[3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 393.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(ethylamino)pyrimidin-2-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 169411424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).