2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide

C24H29N3O3S — CID 3224807

IUPAC2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCOc1cccc(C(=O)CSc2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C24H29N3O3S/c1-16(2)27(17(3)4)23(29)14-26-21-12-7-6-11-20(21)25-24(26)31-15-22(28)18-9-8-10-19(13-18)30-5/h6-13,16-17H,14-15H2,1-5H3
InChIKeyASYWVNRRKSRXKK-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.67
Rot. Bonds9

About 2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide

2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 3224807) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
PubChem CID3224807
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCOc1cccc(C(=O)CSc2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C24H29N3O3S/c1-16(2)27(17(3)4)23(29)14-26-21-12-7-6-11-20(21)25-24(26)31-15-22(28)18-9-8-10-19(13-18)30-5/h6-13,16-17H,14-15H2,1-5H3
InChIKeyASYWVNRRKSRXKK-UHFFFAOYSA-N
XLogP4.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide (CID 3224807) is 2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide is COc1cccc(C(=O)CSc2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)c1.
What is the InChIKey of 2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is ASYWVNRRKSRXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-16(2)27(17(3)4)23(29)14-26-21-12-7-6-11-20(21)25-24(26)31-15-22(28)18-9-8-10-19(13-18)30-5/h6-13,16-17H,14-15H2,1-5H3.
What are the key properties of 2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide?
2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 439.58 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 3224807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).