N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

C22H27N7OS — CID 55812385

IUPACN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCCC(C)C(NC(=O)Cc1c(C)nc2nc(SC)nn2c1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H27N7OS/c1-6-12(2)19(20-24-16-9-7-8-10-17(16)25-20)26-18(30)11-15-13(3)23-21-27-22(31-5)28-29(21)14(15)4/h7-10,12,19H,6,11H2,1-5H3,(H,24,25)(H,26,30)
InChIKeyQKYHVSJSFRCAFE-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.79
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (PubChem CID 55812385) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
PubChem CID55812385
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCCC(C)C(NC(=O)Cc1c(C)nc2nc(SC)nn2c1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H27N7OS/c1-6-12(2)19(20-24-16-9-7-8-10-17(16)25-20)26-18(30)11-15-13(3)23-21-27-22(31-5)28-29(21)14(15)4/h7-10,12,19H,6,11H2,1-5H3,(H,24,25)(H,26,30)
InChIKeyQKYHVSJSFRCAFE-UHFFFAOYSA-N
XLogP3.79
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 18160947
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methoxyphenyl)acetamide
CID 124873697
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 17427515
N-[2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 51091867
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide
CID 95155727
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide
CID 94613958
2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51960117
N-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 55395340
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-sulfamoylphenyl)acetamide
CID 56552652
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 94613997
ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate
CID 51087826
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(2-fluorophenoxy)acetamide
CID 55862665

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (CID 55812385) is N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is CCC(C)C(NC(=O)Cc1c(C)nc2nc(SC)nn2c1C)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The InChIKey is QKYHVSJSFRCAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-6-12(2)19(20-24-16-9-7-8-10-17(16)25-20)26-18(30)11-15-13(3)23-21-27-22(31-5)28-29(21)14(15)4/h7-10,12,19H,6,11H2,1-5H3,(H,24,25)(H,26,30).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide has a molecular weight of 437.57 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 55812385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).