methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate

C21H25N5O2S — CID 163265329

IUPACmethyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCCN1CCN(c2ccc(Sc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2)CC1
InChIInChI=1S/C21H25N5O2S/c1-3-25-10-12-26(13-11-25)15-4-6-16(7-5-15)29-17-8-9-18-19(14-17)23-20(22-18)24-21(27)28-2/h4-9,14H,3,10-13H2,1-2H3,(H2,22,23,24,27)
InChIKeyMXLZRNVTQUJUEO-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.03
Rot. Bonds5

About methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate (PubChem CID 163265329) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
PubChem CID163265329
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Namemethyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCCN1CCN(c2ccc(Sc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2)CC1
InChIInChI=1S/C21H25N5O2S/c1-3-25-10-12-26(13-11-25)15-4-6-16(7-5-15)29-17-8-9-18-19(14-17)23-20(22-18)24-21(27)28-2/h4-9,14H,3,10-13H2,1-2H3,(H2,22,23,24,27)
InChIKeyMXLZRNVTQUJUEO-UHFFFAOYSA-N
XLogP4.03
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-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-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate (CID 163265329) is methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate is CCN1CCN(c2ccc(Sc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2)CC1.
What is the InChIKey of methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is MXLZRNVTQUJUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-3-25-10-12-26(13-11-25)15-4-6-16(7-5-15)29-17-8-9-18-19(14-17)23-20(22-18)24-21(27)28-2/h4-9,14H,3,10-13H2,1-2H3,(H2,22,23,24,27).
What are the key properties of methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 411.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 163265329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).