1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea

C20H24N4O2S — CID 174219660

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(C3CCCN(C)C3)cc2)cs1
InChIInChI=1S/C20H24N4O2S/c1-3-19-22-18(13-27-19)23-20(26)21-17(12-25)15-8-6-14(7-9-15)16-5-4-10-24(2)11-16/h1,6-9,13,16-17,25H,4-5,10-12H2,2H3,(H2,21,23,26)
InChIKeyUSGPVYRPPORERC-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.79
Rot. Bonds5

About 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea (PubChem CID 174219660) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea
PubChem CID174219660
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(C3CCCN(C)C3)cc2)cs1
InChIInChI=1S/C20H24N4O2S/c1-3-19-22-18(13-27-19)23-20(26)21-17(12-25)15-8-6-14(7-9-15)16-5-4-10-24(2)11-16/h1,6-9,13,16-17,25H,4-5,10-12H2,2H3,(H2,21,23,26)
InChIKeyUSGPVYRPPORERC-UHFFFAOYSA-N
XLogP2.79
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea (CID 174219660) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea is C#Cc1nc(NC(=O)NC(CO)c2ccc(C3CCCN(C)C3)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea?
The InChIKey is USGPVYRPPORERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-3-19-22-18(13-27-19)23-20(26)21-17(12-25)15-8-6-14(7-9-15)16-5-4-10-24(2)11-16/h1,6-9,13,16-17,25H,4-5,10-12H2,2H3,(H2,21,23,26).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea has a molecular weight of 384.51 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea is sourced from PubChem (CID 174219660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).