2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide

C19H24N8O2S — CID 132772288

IUPAC2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide
SMILESN#CCN1CCCC(c2ccnc(Nc3nc(C(=O)NN4CCOCC4)cs3)n2)C1
InChIInChI=1S/C19H24N8O2S/c20-4-7-26-6-1-2-14(12-26)15-3-5-21-18(22-15)24-19-23-16(13-30-19)17(28)25-27-8-10-29-11-9-27/h3,5,13-14H,1-2,6-12H2,(H,25,28)(H,21,22,23,24)
InChIKeyITHXRKVOMVBOLO-UHFFFAOYSA-N
MW428.52 g/mol
LogP1.36
Rot. Bonds6

About 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide

2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 132772288) has the molecular formula C19H24N8O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID132772288
Molecular FormulaC19H24N8O2S
Molecular Weight428.52 g/mol
Exact Mass428.17
IUPAC Name2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide
SMILESN#CCN1CCCC(c2ccnc(Nc3nc(C(=O)NN4CCOCC4)cs3)n2)C1
InChIInChI=1S/C19H24N8O2S/c20-4-7-26-6-1-2-14(12-26)15-3-5-21-18(22-15)24-19-23-16(13-30-19)17(28)25-27-8-10-29-11-9-27/h3,5,13-14H,1-2,6-12H2,(H,25,28)(H,21,22,23,24)
InChIKeyITHXRKVOMVBOLO-UHFFFAOYSA-N
XLogP1.36
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide (CID 132772288) is 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide is N#CCN1CCCC(c2ccnc(Nc3nc(C(=O)NN4CCOCC4)cs3)n2)C1.
What is the InChIKey of 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is ITHXRKVOMVBOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O2S/c20-4-7-26-6-1-2-14(12-26)15-3-5-21-18(22-15)24-19-23-16(13-30-19)17(28)25-27-8-10-29-11-9-27/h3,5,13-14H,1-2,6-12H2,(H,25,28)(H,21,22,23,24).
What are the key properties of 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide?
2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 132772288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).