(3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide

C21H33N3O3S — CID 100822017

IUPAC(3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESC[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)cc2)C1
InChIInChI=1S/C21H33N3O3S/c1-16-6-4-12-23(14-16)20-10-8-18(9-11-20)17(2)22-21(25)19-7-5-13-24(15-19)28(3,26)27/h8-11,16-17,19H,4-7,12-15H2,1-3H3,(H,22,25)/t16-,17-,19+/m1/s1
InChIKeyAGRVXJMTWJFGAI-LMMKCTJWSA-N
MW407.58 g/mol
LogP2.77
Rot. Bonds5

About (3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide

(3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 100822017) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID100822017
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name(3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESC[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)cc2)C1
InChIInChI=1S/C21H33N3O3S/c1-16-6-4-12-23(14-16)20-10-8-18(9-11-20)17(2)22-21(25)19-7-5-13-24(15-19)28(3,26)27/h8-11,16-17,19H,4-7,12-15H2,1-3H3,(H,22,25)/t16-,17-,19+/m1/s1
InChIKeyAGRVXJMTWJFGAI-LMMKCTJWSA-N
XLogP2.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95118836
(3S)-1-methylsulfonyl-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 7319798
1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]piperidine-4-carboxamide
CID 125075141
(3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 125071514
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125074666
(3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95880424
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 133185941
(3R)-1-methyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95706399
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
(3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 99970531
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(3S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 94782531

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 100822017) is (3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide is C[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)cc2)C1.
What is the InChIKey of (3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is AGRVXJMTWJFGAI-LMMKCTJWSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-16-6-4-12-23(14-16)20-10-8-18(9-11-20)17(2)22-21(25)19-7-5-13-24(15-19)28(3,26)27/h8-11,16-17,19H,4-7,12-15H2,1-3H3,(H,22,25)/t16-,17-,19+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100822017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).