N-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide

C22H25N3O3S — CID 3224631

IUPACN-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
SMILESCOc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)24-20(27)13-25-18-8-6-5-7-17(18)23-21(25)29-14-19(26)15-9-11-16(28-4)12-10-15/h5-12H,13-14H2,1-4H3,(H,24,27)
InChIKeyQBEWJRLHAIZXKA-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.93
Rot. Bonds7

About N-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide

N-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide (PubChem CID 3224631) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
PubChem CID3224631
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
SMILESCOc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)24-20(27)13-25-18-8-6-5-7-17(18)23-21(25)29-14-19(26)15-9-11-16(28-4)12-10-15/h5-12H,13-14H2,1-4H3,(H,24,27)
InChIKeyQBEWJRLHAIZXKA-UHFFFAOYSA-N
XLogP3.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide (CID 3224631) is N-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide is COc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
The InChIKey is QBEWJRLHAIZXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-22(2,3)24-20(27)13-25-18-8-6-5-7-17(18)23-21(25)29-14-19(26)15-9-11-16(28-4)12-10-15/h5-12H,13-14H2,1-4H3,(H,24,27).
What are the key properties of N-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide?
N-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide is sourced from PubChem (CID 3224631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).