2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate

C26H27N5O7S — CID 76565047

IUPAC2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate
SMILESCc1ncc(C(=O)Nc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)COC(=O)c3cnc(C)[nH]3)c2)[nH]1
InChIInChI=1S/C26H27N5O7S/c1-15(14-36-26(33)24-13-28-17(3)30-24)37-20-9-18(31-25(32)23-12-27-16(2)29-23)10-21(11-20)38-19-5-7-22(8-6-19)39(4,34)35/h5-13,15H,14H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyKVDODIUZAUVUJE-UHFFFAOYSA-N
MW553.60 g/mol
LogP3.82
Rot. Bonds10

About 2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate

2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate (PubChem CID 76565047) has the molecular formula C26H27N5O7S and a molecular weight of 553.60 g/mol. Its IUPAC name is 2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate
PubChem CID76565047
Molecular FormulaC26H27N5O7S
Molecular Weight553.60 g/mol
Exact Mass553.16
IUPAC Name2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate
SMILESCc1ncc(C(=O)Nc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)COC(=O)c3cnc(C)[nH]3)c2)[nH]1
InChIInChI=1S/C26H27N5O7S/c1-15(14-36-26(33)24-13-28-17(3)30-24)37-20-9-18(31-25(32)23-12-27-16(2)29-23)10-21(11-20)38-19-5-7-22(8-6-19)39(4,34)35/h5-13,15H,14H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyKVDODIUZAUVUJE-UHFFFAOYSA-N
XLogP3.82
TPSA165.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 59514368
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59514361
benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate
CID 59514371
N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide
CID 67489956
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
CID 59627783
N-(5-methyl-2-pyridinyl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide
CID 73350645
2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 58092809
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
CID 23093083
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate?
The IUPAC name of 2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate (CID 76565047) is 2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for 2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate?
The canonical SMILES for 2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate is Cc1ncc(C(=O)Nc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)COC(=O)c3cnc(C)[nH]3)c2)[nH]1.
What is the InChIKey of 2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate?
The InChIKey is KVDODIUZAUVUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O7S/c1-15(14-36-26(33)24-13-28-17(3)30-24)37-20-9-18(31-25(32)23-12-27-16(2)29-23)10-21(11-20)38-19-5-7-22(8-6-19)39(4,34)35/h5-13,15H,14H2,1-4H3,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate?
2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate has a molecular weight of 553.60 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 76565047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).