2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide

C25H33N7OS — CID 124987201

IUPAC2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cnc(NC(=O)CN2CCN(Cc3ccccc3)C[C@@H](Cc3cc(N(C)C)ncn3)C2)s1
InChIInChI=1S/C25H33N7OS/c1-19-13-26-25(34-19)29-24(33)17-32-10-9-31(14-20-7-5-4-6-8-20)15-21(16-32)11-22-12-23(30(2)3)28-18-27-22/h4-8,12-13,18,21H,9-11,14-17H2,1-3H3,(H,26,29,33)/t21-/m1/s1
InChIKeyODWQHFRLOCMXJV-OAQYLSRUSA-N
MW479.65 g/mol
LogP2.92
Rot. Bonds8

About 2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide

2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 124987201) has the molecular formula C25H33N7OS and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID124987201
Molecular FormulaC25H33N7OS
Molecular Weight479.65 g/mol
Exact Mass479.25
IUPAC Name2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cnc(NC(=O)CN2CCN(Cc3ccccc3)C[C@@H](Cc3cc(N(C)C)ncn3)C2)s1
InChIInChI=1S/C25H33N7OS/c1-19-13-26-25(34-19)29-24(33)17-32-10-9-31(14-20-7-5-4-6-8-20)15-21(16-32)11-22-12-23(30(2)3)28-18-27-22/h4-8,12-13,18,21H,9-11,14-17H2,1-3H3,(H,26,29,33)/t21-/m1/s1
InChIKeyODWQHFRLOCMXJV-OAQYLSRUSA-N
XLogP2.92
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

1-[4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 110253272
1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 95815330
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110253274
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 110253285
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815355
N-[6-[(1-benzylpiperidin-3-yl)methyl]-2-methylpyrimidin-4-yl]-5-methyl-1,3-thiazol-2-amine
CID 175659781
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 1443705
2-(4-benzhydrylpiperazin-1-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 24823686
2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 129456330
2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 124969639
ethane;N-(5-methyl-1,3-thiazol-2-yl)-2-piperidin-1-ylacetamide
CID 143962220
1-(5-methyl-1,3-thiazol-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 136522981

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide (CID 124987201) is 2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide is Cc1cnc(NC(=O)CN2CCN(Cc3ccccc3)C[C@@H](Cc3cc(N(C)C)ncn3)C2)s1.
What is the InChIKey of 2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is ODWQHFRLOCMXJV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H33N7OS/c1-19-13-26-25(34-19)29-24(33)17-32-10-9-31(14-20-7-5-4-6-8-20)15-21(16-32)11-22-12-23(30(2)3)28-18-27-22/h4-8,12-13,18,21H,9-11,14-17H2,1-3H3,(H,26,29,33)/t21-/m1/s1.
What are the key properties of 2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 479.65 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 124987201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).