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

C18H18N4O4S — CID 167101299

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(N3CCOCC3=O)cc2)cs1
InChIInChI=1S/C18H18N4O4S/c1-2-16-20-15(11-27-16)21-18(25)19-14(9-23)12-3-5-13(6-4-12)22-7-8-26-10-17(22)24/h1,3-6,11,14,23H,7-10H2,(H2,19,21,25)/t14-/m0/s1
InChIKeyARIBUCOJERCRHY-AWEZNQCLSA-N
MW386.43 g/mol
LogP1.34
Rot. Bonds5

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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea (PubChem CID 167101299) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea
PubChem CID167101299
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(N3CCOCC3=O)cc2)cs1
InChIInChI=1S/C18H18N4O4S/c1-2-16-20-15(11-27-16)21-18(25)19-14(9-23)12-3-5-13(6-4-12)22-7-8-26-10-17(22)24/h1,3-6,11,14,23H,7-10H2,(H2,19,21,25)/t14-/m0/s1
InChIKeyARIBUCOJERCRHY-AWEZNQCLSA-N
XLogP1.34
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea (CID 167101299) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea is C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(N3CCOCC3=O)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea?
The InChIKey is ARIBUCOJERCRHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-2-16-20-15(11-27-16)21-18(25)19-14(9-23)12-3-5-13(6-4-12)22-7-8-26-10-17(22)24/h1,3-6,11,14,23H,7-10H2,(H2,19,21,25)/t14-/m0/s1.
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea has a molecular weight of 386.43 g/mol, XLogP of 1.34, 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-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea is sourced from PubChem (CID 167101299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).