N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide

C22H27N5O2S — CID 124864692

About N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide

N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide (PubChem CID 124864692) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
• PubChem CID: 124864692
• Molecular Formula: C22H27N5O2S
• Molecular Weight: 425.56 g/mol
• Exact Mass: 425.19
• IUPAC Name: N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
• SMILES: CSCC[C@@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)c1nc2ccccc2n1C
• InChI: InChI=1S/C22H27N5O2S/c1-26-19-10-6-5-9-17(19)24-22(26)18(11-12-30-2)23-20(28)14-27-21(29)13-15-7-3-4-8-16(15)25-27/h5-6,9-10,13,18H,3-4,7-8,11-12,14H2,1-2H3,(H,23,28)/t18-/m1/s1
• InChIKey: ZRADKWXRKADSHY-GOSISDBHSA-N
• XLogP: 2.62
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.56
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide?

The IUPAC name of N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide (CID 124864692) is N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide.

What is the SMILES notation for N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide?

The canonical SMILES for N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide is CSCC[C@@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)c1nc2ccccc2n1C.

What is the InChIKey of N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide?

The InChIKey is ZRADKWXRKADSHY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-26-19-10-6-5-9-17(19)24-22(26)18(11-12-30-2)23-20(28)14-27-21(29)13-15-7-3-4-8-16(15)25-27/h5-6,9-10,13,18H,3-4,7-8,11-12,14H2,1-2H3,(H,23,28)/t18-/m1/s1.

What are the key properties of N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide?

N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide has a molecular weight of 425.56 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide is sourced from PubChem (CID 124864692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).