N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide

C25H30N6O2S — CID 42341245

About N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide

N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide (PubChem CID 42341245) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
• PubChem CID: 42341245
• Molecular Formula: C25H30N6O2S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.22
• IUPAC Name: N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
• SMILES: CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)c1scc3c1CCCC3)CC2
• InChI: InChI=1S/C25H30N6O2S/c1-16(2)21(27-24(32)19-9-5-6-11-26-19)23-29-28-20-10-12-30(13-14-31(20)23)25(33)22-18-8-4-3-7-17(18)15-34-22/h5-6,9,11,15-16,21H,3-4,7-8,10,12-14H2,1-2H3,(H,27,32)/t21-/m1/s1
• InChIKey: UMXIOPRRRNNFQB-OAQYLSRUSA-N
• XLogP: 3.44
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide?

The IUPAC name of N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide (CID 42341245) is N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide is CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)c1scc3c1CCCC3)CC2.

What is the InChIKey of N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide?

The InChIKey is UMXIOPRRRNNFQB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-16(2)21(27-24(32)19-9-5-6-11-26-19)23-29-28-20-10-12-30(13-14-31(20)23)25(33)22-18-8-4-3-7-17(18)15-34-22/h5-6,9,11,15-16,21H,3-4,7-8,10,12-14H2,1-2H3,(H,27,32)/t21-/m1/s1.

What are the key properties of N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide?

N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 42341245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).