2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C21H23N3O3S — CID 4883153

IUPAC2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc32)cc1
InChIInChI=1S/C21H23N3O3S/c1-26-16-10-8-15(9-11-16)24-19-7-3-2-6-18(19)23-21(24)28-14-20(25)22-13-17-5-4-12-27-17/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,22,25)
InChIKeyKKKMSMOSASKKQD-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.42
Rot. Bonds7

About 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4883153) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4883153
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc32)cc1
InChIInChI=1S/C21H23N3O3S/c1-26-16-10-8-15(9-11-16)24-19-7-3-2-6-18(19)23-21(24)28-14-20(25)22-13-17-5-4-12-27-17/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,22,25)
InChIKeyKKKMSMOSASKKQD-UHFFFAOYSA-N
XLogP3.42
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 4883153) is 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc32)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is KKKMSMOSASKKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-26-16-10-8-15(9-11-16)24-19-7-3-2-6-18(19)23-21(24)28-14-20(25)22-13-17-5-4-12-27-17/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,22,25).
What are the key properties of 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4883153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).