azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone

C21H30N4OS — CID 26145085

About azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone

azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 26145085) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

• Compound Name: azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
• PubChem CID: 26145085
• Molecular Formula: C21H30N4OS
• Molecular Weight: 386.57 g/mol
• Exact Mass: 386.21
• IUPAC Name: azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
• SMILES: CN(Cc1ccsc1)[C@H]1CCc2c(c(C(=O)N3CCCCCC3)nn2C)C1
• InChI: InChI=1S/C21H30N4OS/c1-23(14-16-9-12-27-15-16)17-7-8-19-18(13-17)20(22-24(19)2)21(26)25-10-5-3-4-6-11-25/h9,12,15,17H,3-8,10-11,13-14H2,1-2H3/t17-/m0/s1
• InChIKey: FTWLWJMJCSRMSS-KRWDZBQOSA-N
• XLogP: 3.49
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.57
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?

The IUPAC name of azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 26145085) is azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone.

What is the SMILES notation for azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?

The canonical SMILES for azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is CN(Cc1ccsc1)[C@H]1CCc2c(c(C(=O)N3CCCCCC3)nn2C)C1.

What is the InChIKey of azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?

The InChIKey is FTWLWJMJCSRMSS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-23(14-16-9-12-27-15-16)17-7-8-19-18(13-17)20(22-24(19)2)21(26)25-10-5-3-4-6-11-25/h9,12,15,17H,3-8,10-11,13-14H2,1-2H3/t17-/m0/s1.

What are the key properties of azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?

azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 386.57 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for azepan-1-yl-[(5S)-1-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 26145085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).