N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C23H24N4O2S2 — CID 55439011

IUPACN-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C23H24N4O2S2/c1-30-15-21-24-17-8-2-4-10-19(17)26(21)14-22(28)27(13-16-7-6-12-29-16)23-25-18-9-3-5-11-20(18)31-23/h2-5,8-11,16H,6-7,12-15H2,1H3
InChIKeySGPJGBKZAUYOKL-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.72
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 55439011) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID55439011
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C23H24N4O2S2/c1-30-15-21-24-17-8-2-4-10-19(17)26(21)14-22(28)27(13-16-7-6-12-29-16)23-25-18-9-3-5-11-20(18)31-23/h2-5,8-11,16H,6-7,12-15H2,1H3
InChIKeySGPJGBKZAUYOKL-UHFFFAOYSA-N
XLogP4.72
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide
CID 55335380
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41319643
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41083256
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341
N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide
CID 42896285
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 42906762
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 55439011) is N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is CSCc1nc2ccccc2n1CC(=O)N(CC1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is SGPJGBKZAUYOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-30-15-21-24-17-8-2-4-10-19(17)26(21)14-22(28)27(13-16-7-6-12-29-16)23-25-18-9-3-5-11-20(18)31-23/h2-5,8-11,16H,6-7,12-15H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 452.61 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 55439011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).