1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

C17H20N6OS — CID 71850574

IUPAC1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESN#CCN1CCC(CNC(=O)Nc2nc(-c3cccnc3)cs2)CC1
InChIInChI=1S/C17H20N6OS/c18-5-9-23-7-3-13(4-8-23)10-20-16(24)22-17-21-15(12-25-17)14-2-1-6-19-11-14/h1-2,6,11-13H,3-4,7-10H2,(H2,20,21,22,24)
InChIKeyRKALEUBNWVCKKE-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.56
Rot. Bonds5

About 1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (PubChem CID 71850574) has the molecular formula C17H20N6OS and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
PubChem CID71850574
Molecular FormulaC17H20N6OS
Molecular Weight356.45 g/mol
Exact Mass356.14
IUPAC Name1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESN#CCN1CCC(CNC(=O)Nc2nc(-c3cccnc3)cs2)CC1
InChIInChI=1S/C17H20N6OS/c18-5-9-23-7-3-13(4-8-23)10-20-16(24)22-17-21-15(12-25-17)14-2-1-6-19-11-14/h1-2,6,11-13H,3-4,7-10H2,(H2,20,21,22,24)
InChIKeyRKALEUBNWVCKKE-UHFFFAOYSA-N
XLogP2.56
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (CID 71850574) is 1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is N#CCN1CCC(CNC(=O)Nc2nc(-c3cccnc3)cs2)CC1.
What is the InChIKey of 1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The InChIKey is RKALEUBNWVCKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c18-5-9-23-7-3-13(4-8-23)10-20-16(24)22-17-21-15(12-25-17)14-2-1-6-19-11-14/h1-2,6,11-13H,3-4,7-10H2,(H2,20,21,22,24).
What are the key properties of 1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea has a molecular weight of 356.45 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 71850574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).