2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide

C27H24N4O3S — CID 58156153

IUPAC2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide
SMILESCc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OCC(N)=O)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C27H24N4O3S/c1-14-8-19(34-13-25(28)33)9-15(2)26(14)27-30-20-6-5-18(12-21(20)31-27)23(32)11-17-4-7-24-22(10-17)29-16(3)35-24/h4-10,12H,11,13H2,1-3H3,(H2,28,33)(H,30,31)
InChIKeySWVVOLQQHHXCAP-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.05
Rot. Bonds7

About 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide

2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide (PubChem CID 58156153) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide
PubChem CID58156153
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide
SMILESCc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OCC(N)=O)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C27H24N4O3S/c1-14-8-19(34-13-25(28)33)9-15(2)26(14)27-30-20-6-5-18(12-21(20)31-27)23(32)11-17-4-7-24-22(10-17)29-16(3)35-24/h4-10,12H,11,13H2,1-3H3,(H2,28,33)(H,30,31)
InChIKeySWVVOLQQHHXCAP-UHFFFAOYSA-N
XLogP5.05
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide?
The IUPAC name of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide (CID 58156153) is 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide?
The canonical SMILES for 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide is Cc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OCC(N)=O)cc5C)[nH]c4c3)ccc2s1.
What is the InChIKey of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide?
The InChIKey is SWVVOLQQHHXCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-14-8-19(34-13-25(28)33)9-15(2)26(14)27-30-20-6-5-18(12-21(20)31-27)23(32)11-17-4-7-24-22(10-17)29-16(3)35-24/h4-10,12H,11,13H2,1-3H3,(H2,28,33)(H,30,31).
What are the key properties of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide?
2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide has a molecular weight of 484.58 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide is sourced from PubChem (CID 58156153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).