3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

C31H45N7O5S — CID 71194982

IUPAC3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
SMILESCCCCOCC1=NCC(C2=CN(c3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)ccc3C)NN2)N1C
InChIInChI=1S/C31H45N7O5S/c1-9-10-13-43-19-28-32-17-27(37(28)6)25-18-38(36-34-25)26-14-21(12-11-20(26)2)30(39)33-23-15-22(31(3,4)5)16-24(29(23)42-7)35-44(8,40)41/h11-12,14-16,18,27,34-36H,9-10,13,17,19H2,1-8H3,(H,33,39)
InChIKeyDLJHIWJFOZKUKB-UHFFFAOYSA-N
MW627.81 g/mol
LogP4.12
Rot. Bonds12

About 3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (PubChem CID 71194982) has the molecular formula C31H45N7O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is 3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
PubChem CID71194982
Molecular FormulaC31H45N7O5S
Molecular Weight627.81 g/mol
Exact Mass627.32
IUPAC Name3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
SMILESCCCCOCC1=NCC(C2=CN(c3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)ccc3C)NN2)N1C
InChIInChI=1S/C31H45N7O5S/c1-9-10-13-43-19-28-32-17-27(37(28)6)25-18-38(36-34-25)26-14-21(12-11-20(26)2)30(39)33-23-15-22(31(3,4)5)16-24(29(23)42-7)35-44(8,40)41/h11-12,14-16,18,27,34-36H,9-10,13,17,19H2,1-8H3,(H,33,39)
InChIKeyDLJHIWJFOZKUKB-UHFFFAOYSA-N
XLogP4.12
TPSA136.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.81
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?
The IUPAC name of 3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (CID 71194982) is 3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?
The canonical SMILES for 3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is CCCCOCC1=NCC(C2=CN(c3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)ccc3C)NN2)N1C.
What is the InChIKey of 3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?
The InChIKey is DLJHIWJFOZKUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7O5S/c1-9-10-13-43-19-28-32-17-27(37(28)6)25-18-38(36-34-25)26-14-21(12-11-20(26)2)30(39)33-23-15-22(31(3,4)5)16-24(29(23)42-7)35-44(8,40)41/h11-12,14-16,18,27,34-36H,9-10,13,17,19H2,1-8H3,(H,33,39).
What are the key properties of 3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?
3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide has a molecular weight of 627.81 g/mol, XLogP of 4.12, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(butoxymethyl)-3-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is sourced from PubChem (CID 71194982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).