1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea

C19H22N4O2S — CID 167101790

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(N3CCCCC3)cc2)cs1
InChIInChI=1S/C19H22N4O2S/c1-2-18-21-17(13-26-18)22-19(25)20-16(12-24)14-6-8-15(9-7-14)23-10-4-3-5-11-23/h1,6-9,13,16,24H,3-5,10-12H2,(H2,20,22,25)/t16-/m0/s1
InChIKeyXXBJPGDFWYVCAY-INIZCTEOSA-N
MW370.48 g/mol
LogP2.97
Rot. Bonds5

About 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea (PubChem CID 167101790) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea
PubChem CID167101790
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(N3CCCCC3)cc2)cs1
InChIInChI=1S/C19H22N4O2S/c1-2-18-21-17(13-26-18)22-19(25)20-16(12-24)14-6-8-15(9-7-14)23-10-4-3-5-11-23/h1,6-9,13,16,24H,3-5,10-12H2,(H2,20,22,25)/t16-/m0/s1
InChIKeyXXBJPGDFWYVCAY-INIZCTEOSA-N
XLogP2.97
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea (CID 167101790) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea is C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(N3CCCCC3)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea?
The InChIKey is XXBJPGDFWYVCAY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-2-18-21-17(13-26-18)22-19(25)20-16(12-24)14-6-8-15(9-7-14)23-10-4-3-5-11-23/h1,6-9,13,16,24H,3-5,10-12H2,(H2,20,22,25)/t16-/m0/s1.
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea has a molecular weight of 370.48 g/mol, XLogP of 2.97, 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-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea is sourced from PubChem (CID 167101790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).