N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide

C20H22BrN3O3S — CID 67015039

IUPACN-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
SMILESC[C@H](O)[C@@H](CCc1ccccc1OCc1ccc(Br)s1)NC(=O)c1cnc[nH]1
InChIInChI=1S/C20H22BrN3O3S/c1-13(25)16(24-20(26)17-10-22-12-23-17)8-6-14-4-2-3-5-18(14)27-11-15-7-9-19(21)28-15/h2-5,7,9-10,12-13,16,25H,6,8,11H2,1H3,(H,22,23)(H,24,26)/t13-,16+/m0/s1
InChIKeyGGFRNTRQHACSNL-XJKSGUPXSA-N
MW464.39 g/mol
LogP3.92
Rot. Bonds9

About N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide

N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide (PubChem CID 67015039) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
PubChem CID67015039
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC NameN-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
SMILESC[C@H](O)[C@@H](CCc1ccccc1OCc1ccc(Br)s1)NC(=O)c1cnc[nH]1
InChIInChI=1S/C20H22BrN3O3S/c1-13(25)16(24-20(26)17-10-22-12-23-17)8-6-14-4-2-3-5-18(14)27-11-15-7-9-19(21)28-15/h2-5,7,9-10,12-13,16,25H,6,8,11H2,1H3,(H,22,23)(H,24,26)/t13-,16+/m0/s1
InChIKeyGGFRNTRQHACSNL-XJKSGUPXSA-N
XLogP3.92
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide (CID 67015039) is N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide is C[C@H](O)[C@@H](CCc1ccccc1OCc1ccc(Br)s1)NC(=O)c1cnc[nH]1.
What is the InChIKey of N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
The InChIKey is GGFRNTRQHACSNL-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-13(25)16(24-20(26)17-10-22-12-23-17)8-6-14-4-2-3-5-18(14)27-11-15-7-9-19(21)28-15/h2-5,7,9-10,12-13,16,25H,6,8,11H2,1H3,(H,22,23)(H,24,26)/t13-,16+/m0/s1.
What are the key properties of N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide has a molecular weight of 464.39 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[2-[(5-bromothiophen-2-yl)methoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 67015039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).