1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea

C16H16ClN3O2S — CID 171407380

IUPAC1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea
SMILES[2H]C([2H])(O)CNC(=O)Nc1nc([C@@](C)(C#C)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H16ClN3O2S/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-23-15(19-13)20-14(22)18-8-9-21/h1,4-7,10,21H,8-9H2,2H3,(H2,18,19,20,22)/t16-/m0/s1/i9D2
InChIKeyIQPXNEQCZAHNPG-WCHIKIBSSA-N
MW351.86 g/mol
LogP2.85
Rot. Bonds5

About 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea

1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea (PubChem CID 171407380) has the molecular formula C16H16ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea
PubChem CID171407380
Molecular FormulaC16H16ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea
SMILES[2H]C([2H])(O)CNC(=O)Nc1nc([C@@](C)(C#C)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H16ClN3O2S/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-23-15(19-13)20-14(22)18-8-9-21/h1,4-7,10,21H,8-9H2,2H3,(H2,18,19,20,22)/t16-/m0/s1/i9D2
InChIKeyIQPXNEQCZAHNPG-WCHIKIBSSA-N
XLogP2.85
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.85
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-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea?
The IUPAC name of 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea (CID 171407380) is 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea.
What is the SMILES notation for 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea?
The canonical SMILES for 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea is [2H]C([2H])(O)CNC(=O)Nc1nc([C@@](C)(C#C)c2ccc(Cl)cc2)cs1.
What is the InChIKey of 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea?
The InChIKey is IQPXNEQCZAHNPG-WCHIKIBSSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-23-15(19-13)20-14(22)18-8-9-21/h1,4-7,10,21H,8-9H2,2H3,(H2,18,19,20,22)/t16-/m0/s1/i9D2.
What are the key properties of 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea?
1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea has a molecular weight of 351.86 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2,2-dideuterio-2-hydroxyethyl)urea is sourced from PubChem (CID 171407380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).