(6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

C24H24N6O3S — CID 26146329

About (6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

(6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26146329) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is (6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: (6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• PubChem CID: 26146329
• Molecular Formula: C24H24N6O3S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.16
• IUPAC Name: (6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• SMILES: Cc1nc(CN2C[C@@H](OCc3ccccn3)CN(C(=O)c3ccc4nc[nH]c4c3)CC2=O)cs1
• InChI: InChI=1S/C24H24N6O3S/c1-16-28-19(14-34-16)9-29-10-20(33-13-18-4-2-3-7-25-18)11-30(12-23(29)31)24(32)17-5-6-21-22(8-17)27-15-26-21/h2-8,14-15,20H,9-13H2,1H3,(H,26,27)/t20-/m1/s1
• InChIKey: GBZLRUDKWKOBAJ-HXUWFJFHSA-N
• XLogP: 2.79
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?

The IUPAC name of (6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 26146329) is (6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

What is the SMILES notation for (6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?

The canonical SMILES for (6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is Cc1nc(CN2C[C@@H](OCc3ccccn3)CN(C(=O)c3ccc4nc[nH]c4c3)CC2=O)cs1.

What is the InChIKey of (6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?

The InChIKey is GBZLRUDKWKOBAJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-16-28-19(14-34-16)9-29-10-20(33-13-18-4-2-3-7-25-18)11-30(12-23(29)31)24(32)17-5-6-21-22(8-17)27-15-26-21/h2-8,14-15,20H,9-13H2,1H3,(H,26,27)/t20-/m1/s1.

What are the key properties of (6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?

(6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 476.56 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26146329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).