[(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid

C21H24BrN3O4 — CID 174235084

IUPAC[(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid
SMILESC[C@H](OC1CCCCO1)c1nccn1[C@@H](C#Cc1ccc(Br)cc1)CNC(=O)O
InChIInChI=1S/C21H24BrN3O4/c1-15(29-19-4-2-3-13-28-19)20-23-11-12-25(20)18(14-24-21(26)27)10-7-16-5-8-17(22)9-6-16/h5-6,8-9,11-12,15,18-19,24H,2-4,13-14H2,1H3,(H,26,27)/t15-,18-,19?/m0/s1
InChIKeyARKXAZYUFVNYGA-SIYBWXAISA-N
MW462.34 g/mol
LogP4.11
Rot. Bonds6

About [(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid

[(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid (PubChem CID 174235084) has the molecular formula C21H24BrN3O4 and a molecular weight of 462.34 g/mol. Its IUPAC name is [(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid
PubChem CID174235084
Molecular FormulaC21H24BrN3O4
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC Name[(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid
SMILESC[C@H](OC1CCCCO1)c1nccn1[C@@H](C#Cc1ccc(Br)cc1)CNC(=O)O
InChIInChI=1S/C21H24BrN3O4/c1-15(29-19-4-2-3-13-28-19)20-23-11-12-25(20)18(14-24-21(26)27)10-7-16-5-8-17(22)9-6-16/h5-6,8-9,11-12,15,18-19,24H,2-4,13-14H2,1H3,(H,26,27)/t15-,18-,19?/m0/s1
InChIKeyARKXAZYUFVNYGA-SIYBWXAISA-N
XLogP4.11
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol
CID 170943114
2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid
CID 166757118
(2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol
CID 170792750
(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
CID 170792596
(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
CID 170792786
CID 177227528
CID 177227528
N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide
CID 170792780
4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide
CID 174239416
3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid
CID 175576407
2,2,2-trifluoro-N-[1-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclopropyl]acetamide
CID 166757185
3-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide
CID 167451709
5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide
CID 174239477

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid?
The IUPAC name of [(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid (CID 174235084) is [(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid.
What is the SMILES notation for [(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid?
The canonical SMILES for [(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid is C[C@H](OC1CCCCO1)c1nccn1[C@@H](C#Cc1ccc(Br)cc1)CNC(=O)O.
What is the InChIKey of [(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid?
The InChIKey is ARKXAZYUFVNYGA-SIYBWXAISA-N. The full InChI is InChI=1S/C21H24BrN3O4/c1-15(29-19-4-2-3-13-28-19)20-23-11-12-25(20)18(14-24-21(26)27)10-7-16-5-8-17(22)9-6-16/h5-6,8-9,11-12,15,18-19,24H,2-4,13-14H2,1H3,(H,26,27)/t15-,18-,19?/m0/s1.
What are the key properties of [(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid?
[(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid has a molecular weight of 462.34 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid is sourced from PubChem (CID 174235084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).