N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide

C24H27N5O2S — CID 99871204

IUPACN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
SMILESCOc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H27N5O2S/c1-15-18(23(29-28-15)16-8-10-17(31-2)11-9-16)14-22(30)25-21(12-13-32-3)24-26-19-6-4-5-7-20(19)27-24/h4-11,21H,12-14H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/t21-/m1/s1
InChIKeyVPTGZNHLFTXTQN-OAQYLSRUSA-N
MW449.58 g/mol
LogP4.42
Rot. Bonds9

About N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide (PubChem CID 99871204) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
PubChem CID99871204
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC NameN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
SMILESCOc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H27N5O2S/c1-15-18(23(29-28-15)16-8-10-17(31-2)11-9-16)14-22(30)25-21(12-13-32-3)24-26-19-6-4-5-7-20(19)27-24/h4-11,21H,12-14H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/t21-/m1/s1
InChIKeyVPTGZNHLFTXTQN-OAQYLSRUSA-N
XLogP4.42
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide?
The IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide (CID 99871204) is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide is COc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide?
The InChIKey is VPTGZNHLFTXTQN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-15-18(23(29-28-15)16-8-10-17(31-2)11-9-16)14-22(30)25-21(12-13-32-3)24-26-19-6-4-5-7-20(19)27-24/h4-11,21H,12-14H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide?
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide has a molecular weight of 449.58 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide is sourced from PubChem (CID 99871204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).