[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone

C19H24N4O3S — CID 90568225

About [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone

[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone (PubChem CID 90568225) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone.

Molecular Properties

• Compound Name: [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
• PubChem CID: 90568225
• Molecular Formula: C19H24N4O3S
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.16
• IUPAC Name: [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
• SMILES: CN(C)CC1CSCCCN1C(=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
• InChI: InChI=1S/C19H24N4O3S/c1-22(2)10-14-11-27-7-3-6-23(14)19(24)16-9-15(20-21-16)13-4-5-17-18(8-13)26-12-25-17/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3,(H,20,21)
• InChIKey: NQKLOVCOQJFDAS-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 70.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?

The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone (CID 90568225) is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone.

What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?

The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone is CN(C)CC1CSCCCN1C(=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.

What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?

The InChIKey is NQKLOVCOQJFDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-22(2)10-14-11-27-7-3-6-23(14)19(24)16-9-15(20-21-16)13-4-5-17-18(8-13)26-12-25-17/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3,(H,20,21).

What are the key properties of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?

[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone has a molecular weight of 388.49 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90568225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).