1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea

C18H20ClN3O2S — CID 171407393

IUPAC1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
SMILESC#C[C@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)NC(C)(C)CO)n1
InChIInChI=1S/C18H20ClN3O2S/c1-5-18(4,12-6-8-13(19)9-7-12)14-10-25-16(20-14)21-15(24)22-17(2,3)11-23/h1,6-10,23H,11H2,2-4H3,(H2,20,21,22,24)/t18-/m1/s1
InChIKeyIZJOCNUWIULENZ-GOSISDBHSA-N
MW377.90 g/mol
LogP3.63
Rot. Bonds5

About 1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea

1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea (PubChem CID 171407393) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
PubChem CID171407393
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
SMILESC#C[C@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)NC(C)(C)CO)n1
InChIInChI=1S/C18H20ClN3O2S/c1-5-18(4,12-6-8-13(19)9-7-12)14-10-25-16(20-14)21-15(24)22-17(2,3)11-23/h1,6-10,23H,11H2,2-4H3,(H2,20,21,22,24)/t18-/m1/s1
InChIKeyIZJOCNUWIULENZ-GOSISDBHSA-N
XLogP3.63
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The IUPAC name of 1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea (CID 171407393) is 1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea.
What is the SMILES notation for 1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The canonical SMILES for 1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea is C#C[C@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)NC(C)(C)CO)n1.
What is the InChIKey of 1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The InChIKey is IZJOCNUWIULENZ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-5-18(4,12-6-8-13(19)9-7-12)14-10-25-16(20-14)21-15(24)22-17(2,3)11-23/h1,6-10,23H,11H2,2-4H3,(H2,20,21,22,24)/t18-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea?
1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea has a molecular weight of 377.90 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea is sourced from PubChem (CID 171407393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).