N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide

C18H18BrN3O2S — CID 171753829

IUPACN-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide
SMILESC#C[C@](C)(c1ccc(Br)cc1)c1csc([C@@H](O)NC(=O)N2CCC2)n1
InChIInChI=1S/C18H18BrN3O2S/c1-3-18(2,12-5-7-13(19)8-6-12)14-11-25-16(20-14)15(23)21-17(24)22-9-4-10-22/h1,5-8,11,15,23H,4,9-10H2,2H3,(H,21,24)/t15-,18-/m1/s1
InChIKeyLYGOIPASMFHHBZ-CRAIPNDOSA-N
MW420.33 g/mol
LogP3.25
Rot. Bonds4

About N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide

N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide (PubChem CID 171753829) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide
PubChem CID171753829
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC NameN-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide
SMILESC#C[C@](C)(c1ccc(Br)cc1)c1csc([C@@H](O)NC(=O)N2CCC2)n1
InChIInChI=1S/C18H18BrN3O2S/c1-3-18(2,12-5-7-13(19)8-6-12)14-11-25-16(20-14)15(23)21-17(24)22-9-4-10-22/h1,5-8,11,15,23H,4,9-10H2,2H3,(H,21,24)/t15-,18-/m1/s1
InChIKeyLYGOIPASMFHHBZ-CRAIPNDOSA-N
XLogP3.25
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide?
The IUPAC name of N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide (CID 171753829) is N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide.
What is the SMILES notation for N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide?
The canonical SMILES for N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide is C#C[C@](C)(c1ccc(Br)cc1)c1csc([C@@H](O)NC(=O)N2CCC2)n1.
What is the InChIKey of N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide?
The InChIKey is LYGOIPASMFHHBZ-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-3-18(2,12-5-7-13(19)8-6-12)14-11-25-16(20-14)15(23)21-17(24)22-9-4-10-22/h1,5-8,11,15,23H,4,9-10H2,2H3,(H,21,24)/t15-,18-/m1/s1.
What are the key properties of N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide?
N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide has a molecular weight of 420.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide is sourced from PubChem (CID 171753829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).