N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide

C22H25N3O3S — CID 9018994

IUPACN-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)N(Cc3ccc(OC)cc3)C3CC3)[nH]c2c1
InChIInChI=1S/C22H25N3O3S/c1-3-28-18-10-11-19-20(12-18)24-22(23-19)29-14-21(26)25(16-6-7-16)13-15-4-8-17(27-2)9-5-15/h4-5,8-12,16H,3,6-7,13-14H2,1-2H3,(H,23,24)
InChIKeyXDZWXDPRRHQOSG-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.25
Rot. Bonds9

About N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide

N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 9018994) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID9018994
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)N(Cc3ccc(OC)cc3)C3CC3)[nH]c2c1
InChIInChI=1S/C22H25N3O3S/c1-3-28-18-10-11-19-20(12-18)24-22(23-19)29-14-21(26)25(16-6-7-16)13-15-4-8-17(27-2)9-5-15/h4-5,8-12,16H,3,6-7,13-14H2,1-2H3,(H,23,24)
InChIKeyXDZWXDPRRHQOSG-UHFFFAOYSA-N
XLogP4.25
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylacetamide
CID 4816437
N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7374673
1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 9018991
N-cyclopentyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 950856
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 24681455
N-cyclopropyl-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 18202665
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
CID 17325057
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1348333
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 9018994) is N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is CCOc1ccc2nc(SCC(=O)N(Cc3ccc(OC)cc3)C3CC3)[nH]c2c1.
What is the InChIKey of N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is XDZWXDPRRHQOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-28-18-10-11-19-20(12-18)24-22(23-19)29-14-21(26)25(16-6-7-16)13-15-4-8-17(27-2)9-5-15/h4-5,8-12,16H,3,6-7,13-14H2,1-2H3,(H,23,24).
What are the key properties of N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 9018994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).