N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide

C39H50N6O3S2 — CID 143867886

About N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide

N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide (PubChem CID 143867886) has the molecular formula C39H50N6O3S2 and a molecular weight of 715.00 g/mol. Its IUPAC name is N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide
• PubChem CID: 143867886
• Molecular Formula: C39H50N6O3S2
• Molecular Weight: 715.00 g/mol
• Exact Mass: 714.34
• IUPAC Name: N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1.c1cc2cc(N(CC3CCOCC3)C3CCNCC3)ccc2s1
• InChI: InChI=1S/C20H24N4O2S.C19H26N2OS/c21-27(25,26)19-3-1-2-15(12-19)14-24(17-7-9-22-10-8-17)18-4-5-20-16(13-18)6-11-23-20;1-2-19-16(7-12-23-19)13-18(1)21(17-3-8-20-9-4-17)14-15-5-10-22-11-6-15/h1-6,11-13,17,22-23H,7-10,14H2,(H2,21,25,26);1-2,7,12-13,15,17,20H,3-6,8-11,14H2
• InChIKey: MFOISAVZUBVLNU-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 115.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.00
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide?

The IUPAC name of N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide (CID 143867886) is N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide.

What is the SMILES notation for N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide?

The canonical SMILES for N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide is NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1.c1cc2cc(N(CC3CCOCC3)C3CCNCC3)ccc2s1.

What is the InChIKey of N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide?

The InChIKey is MFOISAVZUBVLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S.C19H26N2OS/c21-27(25,26)19-3-1-2-15(12-19)14-24(17-7-9-22-10-8-17)18-4-5-20-16(13-18)6-11-23-20;1-2-19-16(7-12-23-19)13-18(1)21(17-3-8-20-9-4-17)14-15-5-10-22-11-6-15/h1-6,11-13,17,22-23H,7-10,14H2,(H2,21,25,26);1-2,7,12-13,15,17,20H,3-6,8-11,14H2.

What are the key properties of N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide?

N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide has a molecular weight of 715.00 g/mol, XLogP of 6.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzothiophen-5-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 143867886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).