N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

C26H28N4O3S — CID 45175228

IUPACN-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESCOc1ccc2nc(CCNC(=O)CN3Cc4cc(C)ccc4OC(c4ccsc4)C3)[nH]c2c1
InChIInChI=1S/C26H28N4O3S/c1-17-3-6-23-19(11-17)13-30(14-24(33-23)18-8-10-34-16-18)15-26(31)27-9-7-25-28-21-5-4-20(32-2)12-22(21)29-25/h3-6,8,10-12,16,24H,7,9,13-15H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyFATPIBMXPGHABG-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.24
Rot. Bonds7

About N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (PubChem CID 45175228) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
PubChem CID45175228
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC NameN-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESCOc1ccc2nc(CCNC(=O)CN3Cc4cc(C)ccc4OC(c4ccsc4)C3)[nH]c2c1
InChIInChI=1S/C26H28N4O3S/c1-17-3-6-23-19(11-17)13-30(14-24(33-23)18-8-10-34-16-18)15-26(31)27-9-7-25-28-21-5-4-20(32-2)12-22(21)29-25/h3-6,8,10-12,16,24H,7,9,13-15H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyFATPIBMXPGHABG-UHFFFAOYSA-N
XLogP4.24
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide with MolForge

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Related Compounds

2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
CID 45171197
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]acetamide
CID 77089120
2-(3-hydroxypiperidin-1-yl)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide
CID 118787936
(2R)-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-morpholin-4-ylpropanamide
CID 125179788
N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]thiomorpholine-4-carboxamide
CID 119069776
6-methoxy-2-(thiophen-3-ylmethyl)-1H-benzimidazole
CID 65017413
2-(2,4-dimethoxyphenyl)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]acetamide
CID 84560321
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 26337460
2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 42321045
2-(6-methoxy-1H-benzimidazol-2-yl)-N-methylethanamine;hydrochloride
CID 72942363
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 19167078
(4-methoxyphenyl)-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]methanone
CID 171914202

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The IUPAC name of N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (CID 45175228) is N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.
What is the SMILES notation for N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The canonical SMILES for N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is COc1ccc2nc(CCNC(=O)CN3Cc4cc(C)ccc4OC(c4ccsc4)C3)[nH]c2c1.
What is the InChIKey of N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The InChIKey is FATPIBMXPGHABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-17-3-6-23-19(11-17)13-30(14-24(33-23)18-8-10-34-16-18)15-26(31)27-9-7-25-28-21-5-4-20(32-2)12-22(21)29-25/h3-6,8,10-12,16,24H,7,9,13-15H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide has a molecular weight of 476.60 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is sourced from PubChem (CID 45175228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).