(3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide

C20H38N4O3S — CID 98477781

IUPAC(3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCCC3)C2)C1
InChIInChI=1S/C20H38N4O3S/c1-17-13-18(2)15-22(14-17)9-6-8-21-20(25)19-7-5-12-24(16-19)28(26,27)23-10-3-4-11-23/h17-19H,3-16H2,1-2H3,(H,21,25)/t17-,18-,19+/m1/s1
InChIKeyGAKHQIWEWWRFSS-QRVBRYPASA-N
MW414.62 g/mol
LogP1.52
Rot. Bonds7

About (3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide

(3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide (PubChem CID 98477781) has the molecular formula C20H38N4O3S and a molecular weight of 414.62 g/mol. Its IUPAC name is (3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide
PubChem CID98477781
Molecular FormulaC20H38N4O3S
Molecular Weight414.62 g/mol
Exact Mass414.27
IUPAC Name(3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCCC3)C2)C1
InChIInChI=1S/C20H38N4O3S/c1-17-13-18(2)15-22(14-17)9-6-8-21-20(25)19-7-5-12-24(16-19)28(26,27)23-10-3-4-11-23/h17-19H,3-16H2,1-2H3,(H,21,25)/t17-,18-,19+/m1/s1
InChIKeyGAKHQIWEWWRFSS-QRVBRYPASA-N
XLogP1.52
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3236692
(3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide
CID 98477675
1-(4-methylpiperidin-1-yl)sulfonyl-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 46276243
N-[3-(4-methylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 4066550
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 46273860
(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92687076
N-[4-(4-methylpiperidin-1-yl)butyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 55716455
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 15999456
ethyl 4-[(3S)-3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 92696231
(3R)-1-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92696521
ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 92696228
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 20968242

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide (CID 98477781) is (3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide is C[C@@H]1C[C@@H](C)CN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCCC3)C2)C1.
What is the InChIKey of (3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is GAKHQIWEWWRFSS-QRVBRYPASA-N. The full InChI is InChI=1S/C20H38N4O3S/c1-17-13-18(2)15-22(14-17)9-6-8-21-20(25)19-7-5-12-24(16-19)28(26,27)23-10-3-4-11-23/h17-19H,3-16H2,1-2H3,(H,21,25)/t17-,18-,19+/m1/s1.
What are the key properties of (3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide?
(3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 414.62 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 98477781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).