7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one

C27H35N5O3S — CID 53389551

IUPAC7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one
SMILESCCOCCn1c(CN2CCN(CCCOc3ccc4c(c3)SCC(=O)N4)CC2)nc2ccccc21
InChIInChI=1S/C27H35N5O3S/c1-2-34-17-15-32-24-7-4-3-6-22(24)28-26(32)19-31-13-11-30(12-14-31)10-5-16-35-21-8-9-23-25(18-21)36-20-27(33)29-23/h3-4,6-9,18H,2,5,10-17,19-20H2,1H3,(H,29,33)
InChIKeyFUOOAIBQEJVCBG-UHFFFAOYSA-N
MW509.68 g/mol
LogP3.70
Rot. Bonds11

About 7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one

7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one (PubChem CID 53389551) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is 7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one
PubChem CID53389551
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC Name7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one
SMILESCCOCCn1c(CN2CCN(CCCOc3ccc4c(c3)SCC(=O)N4)CC2)nc2ccccc21
InChIInChI=1S/C27H35N5O3S/c1-2-34-17-15-32-24-7-4-3-6-22(24)28-26(32)19-31-13-11-30(12-14-31)10-5-16-35-21-8-9-23-25(18-21)36-20-27(33)29-23/h3-4,6-9,18H,2,5,10-17,19-20H2,1H3,(H,29,33)
InChIKeyFUOOAIBQEJVCBG-UHFFFAOYSA-N
XLogP3.70
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 18885338
8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide
CID 10836708
1-(2-ethoxyethyl)-2-(phenoxymethyl)benzimidazole
CID 3326466
3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid
CID 19911476
2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole
CID 18885402
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole
CID 2985021
2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 18885665
1-[3-(4-methylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885587
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole;hydrochloride
CID 171151742
2-[[4-(chloromethyl)phenoxy]methyl]-1-(2-ethoxyethyl)benzimidazole
CID 70113912
2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole
CID 18885663
2-ethyl-1-[3-(3-methoxyphenoxy)propyl]benzimidazole
CID 16996440

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one (CID 53389551) is 7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one is CCOCCn1c(CN2CCN(CCCOc3ccc4c(c3)SCC(=O)N4)CC2)nc2ccccc21.
What is the InChIKey of 7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one?
The InChIKey is FUOOAIBQEJVCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-2-34-17-15-32-24-7-4-3-6-22(24)28-26(32)19-31-13-11-30(12-14-31)10-5-16-35-21-8-9-23-25(18-21)36-20-27(33)29-23/h3-4,6-9,18H,2,5,10-17,19-20H2,1H3,(H,29,33).
What are the key properties of 7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one?
7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one has a molecular weight of 509.68 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 53389551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).