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

C19H16N4O3S — CID 174219610

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-n3ccccc3=O)cc2)cs1
InChIInChI=1S/C19H16N4O3S/c1-2-17-21-16(12-27-17)22-19(26)20-15(11-24)13-6-8-14(9-7-13)23-10-4-3-5-18(23)25/h1,3-10,12,15,24H,11H2,(H2,20,22,26)
InChIKeyYSFNDZUNWBYVMZ-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.13
Rot. Bonds5

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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea (PubChem CID 174219610) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea
PubChem CID174219610
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-n3ccccc3=O)cc2)cs1
InChIInChI=1S/C19H16N4O3S/c1-2-17-21-16(12-27-17)22-19(26)20-15(11-24)13-6-8-14(9-7-13)23-10-4-3-5-18(23)25/h1,3-10,12,15,24H,11H2,(H2,20,22,26)
InChIKeyYSFNDZUNWBYVMZ-UHFFFAOYSA-N
XLogP2.13
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-morpholin-4-ylphenyl)ethyl]urea
CID 169223210
1-[1-(4-cyclohexylphenyl)-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219634
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea
CID 169223227
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-morpholin-4-ylphenyl)ethyl]urea
CID 175604064
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea
CID 174219660
1-[1-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219626
1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101752
1-[1-[3-chloro-4-(4-oxo-3H-quinazolin-5-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219559
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate
CID 171401022
1-[1-[2-(1-cyanocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604051
[(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate
CID 171400986
(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
CID 169223167

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea (CID 174219610) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea is C#Cc1nc(NC(=O)NC(CO)c2ccc(-n3ccccc3=O)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea?
The InChIKey is YSFNDZUNWBYVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-2-17-21-16(12-27-17)22-19(26)20-15(11-24)13-6-8-14(9-7-13)23-10-4-3-5-18(23)25/h1,3-10,12,15,24H,11H2,(H2,20,22,26).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea has a molecular weight of 380.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-oxo-1-pyridinyl)phenyl]ethyl]urea is sourced from PubChem (CID 174219610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).