[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone

C21H29N3O3S2 — CID 70792505

IUPAC[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)cc(C(=O)N2CCCCC2)n3S)C1
InChIInChI=1S/C21H29N3O3S2/c1-15-10-16(2)14-23(13-15)29(26,27)18-6-7-19-17(11-18)12-20(24(19)28)21(25)22-8-4-3-5-9-22/h6-7,11-12,15-16,28H,3-5,8-10,13-14H2,1-2H3
InChIKeySARBLRMLXVXEDB-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.63
Rot. Bonds3

About [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone

[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone (PubChem CID 70792505) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone
PubChem CID70792505
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC Name[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)cc(C(=O)N2CCCCC2)n3S)C1
InChIInChI=1S/C21H29N3O3S2/c1-15-10-16(2)14-23(13-15)29(26,27)18-6-7-19-17(11-18)12-20(24(19)28)21(25)22-8-4-3-5-9-22/h6-7,11-12,15-16,28H,3-5,8-10,13-14H2,1-2H3
InChIKeySARBLRMLXVXEDB-UHFFFAOYSA-N
XLogP3.63
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
[2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30961290
[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 42919907
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-methyl-5-piperidin-1-ylsulfonylindol-2-yl)methanone
CID 22579699
[5-(3,5-dimethylpiperidin-1-yl)sulfinyl-1-methylindol-2-yl]-piperidin-1-ylmethanone
CID 143170987
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799545
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559117
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
[5-(azepan-1-ylsulfonyl)-1H-indol-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 11718353
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 2326492
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 55749048
[2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 9441168

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone (CID 70792505) is [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone is CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)cc(C(=O)N2CCCCC2)n3S)C1.
What is the InChIKey of [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone?
The InChIKey is SARBLRMLXVXEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-15-10-16(2)14-23(13-15)29(26,27)18-6-7-19-17(11-18)12-20(24(19)28)21(25)22-8-4-3-5-9-22/h6-7,11-12,15-16,28H,3-5,8-10,13-14H2,1-2H3.
What are the key properties of [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone?
[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone has a molecular weight of 435.62 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 70792505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).