(2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide

C18H21ClN4O2 — CID 164734825

IUPAC(2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cn1)N1CCC[C@@H](c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C18H21ClN4O2/c1-13(18(24)21-17-5-4-16(19)11-20-17)22-8-2-3-15(12-22)14-6-9-23(25)10-7-14/h4-7,9-11,13,15H,2-3,8,12H2,1H3,(H,20,21,24)/t13-,15+/m0/s1
InChIKeyABVBTUKAMCSMNY-DZGCQCFKSA-N
MW360.85 g/mol
LogP2.58
Rot. Bonds4

About (2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide

(2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide (PubChem CID 164734825) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide
PubChem CID164734825
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name(2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cn1)N1CCC[C@@H](c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C18H21ClN4O2/c1-13(18(24)21-17-5-4-16(19)11-20-17)22-8-2-3-15(12-22)14-6-9-23(25)10-7-14/h4-7,9-11,13,15H,2-3,8,12H2,1H3,(H,20,21,24)/t13-,15+/m0/s1
InChIKeyABVBTUKAMCSMNY-DZGCQCFKSA-N
XLogP2.58
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(5-chloro-2-pyridinyl)-2-[(3R)-3-hydroxypiperidin-1-yl]propanamide
CID 98762896
(2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propanamide
CID 95760283
N-(5-chloro-2-pyridinyl)-2-[3-(5-methoxypyrazin-2-yl)piperidin-1-yl]propanamide;ethane
CID 163237865
2-[(3S)-3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)propanamide
CID 174231163
(2S)-N-(5-chloro-2-pyridinyl)-2-[(3R)-3-(triazol-2-yl)piperidin-1-yl]propanamide
CID 164584610
N-(5-chloro-2-pyridinyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propanamide
CID 110019983
(2S)-N-(5-chloro-2-pyridinyl)-2-(4-fluoropiperidin-1-yl)propanamide
CID 164584586
(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]propanamide
CID 164584521
(3S)-1-[(2S)-1-amino-1-oxopropan-2-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 94135862
N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane
CID 164584652
N-(5-chloro-2-pyridinyl)-1-propan-2-ylpiperidine-3-carboxamide
CID 166193179
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(5-chloro-2-pyridinyl)propanamide;hydrochloride
CID 120775078

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide (CID 164734825) is (2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)cn1)N1CCC[C@@H](c2cc[n+]([O-])cc2)C1.
What is the InChIKey of (2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide?
The InChIKey is ABVBTUKAMCSMNY-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-13(18(24)21-17-5-4-16(19)11-20-17)22-8-2-3-15(12-22)14-6-9-23(25)10-7-14/h4-7,9-11,13,15H,2-3,8,12H2,1H3,(H,20,21,24)/t13-,15+/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide?
(2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide has a molecular weight of 360.85 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]propanamide is sourced from PubChem (CID 164734825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).