(3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide

C19H24N3O2S+ — CID 8546477

IUPAC(3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1
InChIInChI=1S/C19H23N3O2S/c20-19(24)15-8-4-10-22(12-15)13-17(23)21-18(16-9-5-11-25-16)14-6-2-1-3-7-14/h1-3,5-7,9,11,15,18H,4,8,10,12-13H2,(H2,20,24)(H,21,23)/p+1/t15-,18-/m0/s1
InChIKeyDNJZMFZJJIYNDH-YJBOKZPZSA-O
MW358.49 g/mol
LogP0.73
Rot. Bonds6

About (3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide (PubChem CID 8546477) has the molecular formula C19H24N3O2S+ and a molecular weight of 358.49 g/mol. Its IUPAC name is (3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide
PubChem CID8546477
Molecular FormulaC19H24N3O2S+
Molecular Weight358.49 g/mol
Exact Mass358.16
IUPAC Name(3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1
InChIInChI=1S/C19H23N3O2S/c20-19(24)15-8-4-10-22(12-15)13-17(23)21-18(16-9-5-11-25-16)14-6-2-1-3-7-14/h1-3,5-7,9,11,15,18H,4,8,10,12-13H2,(H2,20,24)(H,21,23)/p+1/t15-,18-/m0/s1
InChIKeyDNJZMFZJJIYNDH-YJBOKZPZSA-O
XLogP0.73
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide with MolForge

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Related Compounds

1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-4-carboxamide
CID 8557506
1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidine-4-carboxamide
CID 8557507
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11929318
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8834872
2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8680042
2-cyclohexyl-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46565052
2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8549244
3-cyclohexyl-N-[phenyl(thiophen-2-yl)methyl]propanamide
CID 18290416
(3R)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305299
(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305296
(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305773
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866543

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide (CID 8546477) is (3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide is NC(=O)[C@H]1CCC[NH+](CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1.
What is the InChIKey of (3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is DNJZMFZJJIYNDH-YJBOKZPZSA-O. The full InChI is InChI=1S/C19H23N3O2S/c20-19(24)15-8-4-10-22(12-15)13-17(23)21-18(16-9-5-11-25-16)14-6-2-1-3-7-14/h1-3,5-7,9,11,15,18H,4,8,10,12-13H2,(H2,20,24)(H,21,23)/p+1/t15-,18-/m0/s1.
What are the key properties of (3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 358.49 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8546477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).