N-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C31H36N4O3S2 — CID 44534366

IUPACN-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)s1)c1ccccc1
InChIInChI=1S/C31H36N4O3S2/c36-31(25-6-2-1-3-7-25)33-20-26-10-11-30(39-26)40(37,38)35-18-12-23(13-19-35)22-34-16-14-24(15-17-34)28-21-32-29-9-5-4-8-27(28)29/h1-11,21,23-24,32H,12-20,22H2,(H,33,36)
InChIKeyMOFGJNZHYMZDDE-UHFFFAOYSA-N
MW576.79 g/mol
LogP5.44
Rot. Bonds8

About N-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

N-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 44534366) has the molecular formula C31H36N4O3S2 and a molecular weight of 576.79 g/mol. Its IUPAC name is N-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID44534366
Molecular FormulaC31H36N4O3S2
Molecular Weight576.79 g/mol
Exact Mass576.22
IUPAC NameN-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)s1)c1ccccc1
InChIInChI=1S/C31H36N4O3S2/c36-31(25-6-2-1-3-7-25)33-20-26-10-11-30(39-26)40(37,38)35-18-12-23(13-19-35)22-34-16-14-24(15-17-34)28-21-32-29-9-5-4-8-27(28)29/h1-11,21,23-24,32H,12-20,22H2,(H,33,36)
InChIKeyMOFGJNZHYMZDDE-UHFFFAOYSA-N
XLogP5.44
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of N-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 44534366) is N-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)N2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)s1)c1ccccc1.
What is the InChIKey of N-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is MOFGJNZHYMZDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S2/c36-31(25-6-2-1-3-7-25)33-20-26-10-11-30(39-26)40(37,38)35-18-12-23(13-19-35)22-34-16-14-24(15-17-34)28-21-32-29-9-5-4-8-27(28)29/h1-11,21,23-24,32H,12-20,22H2,(H,33,36).
What are the key properties of N-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
N-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 576.79 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 44534366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).