methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

C23H21N5O4S — CID 10183216

IUPACmethyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(SC)c4)cc3)cc2[nH]1
InChIInChI=1S/C23H21N5O4S/c1-31-23(30)28-21-26-19-11-10-17(13-20(19)27-21)32-16-8-6-14(7-9-16)24-22(29)25-15-4-3-5-18(12-15)33-2/h3-13H,1-2H3,(H2,24,25,29)(H2,26,27,28,30)
InChIKeyLILVTHVLIRBXAU-UHFFFAOYSA-N
MW463.52 g/mol
LogP5.90
Rot. Bonds6

About methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (PubChem CID 10183216) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
PubChem CID10183216
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Namemethyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(SC)c4)cc3)cc2[nH]1
InChIInChI=1S/C23H21N5O4S/c1-31-23(30)28-21-26-19-11-10-17(13-20(19)27-21)32-16-8-6-14(7-9-16)24-22(29)25-15-4-3-5-18(12-15)33-2/h3-13H,1-2H3,(H2,24,25,29)(H2,26,27,28,30)
InChIKeyLILVTHVLIRBXAU-UHFFFAOYSA-N
XLogP5.90
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (CID 10183216) is methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(SC)c4)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is LILVTHVLIRBXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-31-23(30)28-21-26-19-11-10-17(13-20(19)27-21)32-16-8-6-14(7-9-16)24-22(29)25-15-4-3-5-18(12-15)33-2/h3-13H,1-2H3,(H2,24,25,29)(H2,26,27,28,30).
What are the key properties of methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 463.52 g/mol, XLogP of 5.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[(3-methylsulfanylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 10183216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).