1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide

C21H26N3O2S+ — CID 9443644

IUPAC1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C21H25N3O2S/c1-15(24-13-11-16(12-14-24)20(22)25)21(26)23-18-9-5-6-10-19(18)27-17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H2,22,25)(H,23,26)/p+1/t15-/m0/s1
InChIKeyQJIGHBQXYZHDNQ-HNNXBMFYSA-O
MW384.53 g/mol
LogP1.95
Rot. Bonds6

About 1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide

1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide (PubChem CID 9443644) has the molecular formula C21H26N3O2S+ and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide
PubChem CID9443644
Molecular FormulaC21H26N3O2S+
Molecular Weight384.53 g/mol
Exact Mass384.17
IUPAC Name1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C21H25N3O2S/c1-15(24-13-11-16(12-14-24)20(22)25)21(26)23-18-9-5-6-10-19(18)27-17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H2,22,25)(H,23,26)/p+1/t15-/m0/s1
InChIKeyQJIGHBQXYZHDNQ-HNNXBMFYSA-O
XLogP1.95
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443708
1-[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443694
1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443498
(2S)-2-amino-3-methyl-N-(2-phenylsulfanylphenyl)butanamide
CID 61254196
1-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9442937
2,2-dichloro-N-(2-phenylsulfanylphenyl)acetamide
CID 4053686
2-amino-N-(2-phenylsulfanylphenyl)pentanamide
CID 61253814
(3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304837
3-amino-N-(2-phenylsulfanylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119674872
1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531098
[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 8539488
N-(2-phenylsulfanylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 51110576

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide (CID 9443644) is 1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide is C[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is QJIGHBQXYZHDNQ-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H25N3O2S/c1-15(24-13-11-16(12-14-24)20(22)25)21(26)23-18-9-5-6-10-19(18)27-17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H2,22,25)(H,23,26)/p+1/t15-/m0/s1.
What are the key properties of 1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide?
1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 384.53 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9443644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).