4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide

C28H29N3OS — CID 146324778

IUPAC4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide
SMILESCC1(C)CCN(c2ccc(C(=O)NSc3ccc(-c4cc5ccccc5[nH]4)cc3)cc2)CC1
InChIInChI=1S/C28H29N3OS/c1-28(2)15-17-31(18-16-28)23-11-7-21(8-12-23)27(32)30-33-24-13-9-20(10-14-24)26-19-22-5-3-4-6-25(22)29-26/h3-14,19,29H,15-18H2,1-2H3,(H,30,32)
InChIKeyGMKAFCRIZZLWNH-UHFFFAOYSA-N
MW455.63 g/mol
LogP6.90
Rot. Bonds5

About 4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide

4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide (PubChem CID 146324778) has the molecular formula C28H29N3OS and a molecular weight of 455.63 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide.

Molecular Properties

Compound Name4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide
PubChem CID146324778
Molecular FormulaC28H29N3OS
Molecular Weight455.63 g/mol
Exact Mass455.20
IUPAC Name4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide
SMILESCC1(C)CCN(c2ccc(C(=O)NSc3ccc(-c4cc5ccccc5[nH]4)cc3)cc2)CC1
InChIInChI=1S/C28H29N3OS/c1-28(2)15-17-31(18-16-28)23-11-7-21(8-12-23)27(32)30-33-24-13-9-20(10-14-24)26-19-22-5-3-4-6-25(22)29-26/h3-14,19,29H,15-18H2,1-2H3,(H,30,32)
InChIKeyGMKAFCRIZZLWNH-UHFFFAOYSA-N
XLogP6.90
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-phenylpiperazin-1-yl)phenyl]-1H-indole
CID 163366166
4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane
CID 143852634
(4,4-dimethylpiperidin-1-yl)-(1H-indol-2-yl)methanone
CID 55155671
N-[4-(1H-indol-2-yl)phenyl]-1H-indazole-5-carboxamide
CID 141188034
1-(2-phenyl-1H-indol-5-yl)ethanone
CID 44542857
dimethyl 3-[4-(1H-indol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635297
methyl 3-(1H-indol-2-yl)benzoate
CID 44577790
dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168649817
4-(1H-indol-2-yl)phenol
CID 11287260
3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid
CID 68762875
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide
CID 166135166
4-(1H-indol-2-yl)benzenethiol;methanol
CID 160504693

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide?
The IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide (CID 146324778) is 4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide.
What is the SMILES notation for 4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide?
The canonical SMILES for 4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide is CC1(C)CCN(c2ccc(C(=O)NSc3ccc(-c4cc5ccccc5[nH]4)cc3)cc2)CC1.
What is the InChIKey of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide?
The InChIKey is GMKAFCRIZZLWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3OS/c1-28(2)15-17-31(18-16-28)23-11-7-21(8-12-23)27(32)30-33-24-13-9-20(10-14-24)26-19-22-5-3-4-6-25(22)29-26/h3-14,19,29H,15-18H2,1-2H3,(H,30,32).
What are the key properties of 4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide?
4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide has a molecular weight of 455.63 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpiperidin-1-yl)-N-[4-(1H-indol-2-yl)phenyl]sulfanylbenzamide is sourced from PubChem (CID 146324778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).