N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride

C16H26Cl2N4O2S — CID 120507456

IUPACN-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride
SMILESCC(Sc1ncccc1C(=O)N[C@@H](C)CN)C(=O)N1CCCC1.Cl.Cl
InChIInChI=1S/C16H24N4O2S.2ClH/c1-11(10-17)19-14(21)13-6-5-7-18-15(13)23-12(2)16(22)20-8-3-4-9-20;;/h5-7,11-12H,3-4,8-10,17H2,1-2H3,(H,19,21);2*1H/t11-,12?;;/m0../s1
InChIKeyAQTYFGAOLNGXTE-VWTXCZJDSA-N
MW409.38 g/mol
LogP2.11
Rot. Bonds6

About N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride

N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride (PubChem CID 120507456) has the molecular formula C16H26Cl2N4O2S and a molecular weight of 409.38 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride
PubChem CID120507456
Molecular FormulaC16H26Cl2N4O2S
Molecular Weight409.38 g/mol
Exact Mass408.12
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride
SMILESCC(Sc1ncccc1C(=O)N[C@@H](C)CN)C(=O)N1CCCC1.Cl.Cl
InChIInChI=1S/C16H24N4O2S.2ClH/c1-11(10-17)19-14(21)13-6-5-7-18-15(13)23-12(2)16(22)20-8-3-4-9-20;;/h5-7,11-12H,3-4,8-10,17H2,1-2H3,(H,19,21);2*1H/t11-,12?;;/m0../s1
InChIKeyAQTYFGAOLNGXTE-VWTXCZJDSA-N
XLogP2.11
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid
CID 119943356
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-N-(2-piperazin-1-ylethyl)pyridine-3-carboxamide;dihydrochloride
CID 119448048
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridine-3-carboxamide
CID 119452985
N-(2-methylpiperidin-3-yl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide
CID 120576283
2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 119519814
N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide
CID 86880663
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CID 119638215
2-[[3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 120862469
N-ethyl-2-propan-2-ylsulfanylpyridine-3-carboxamide
CID 47038893
2-tert-butylsulfanyl-N-propan-2-ylpyridine-3-carboxamide
CID 171108763
N-[(2R)-1-aminopropan-2-yl]-2-methylsulfanylbenzamide
CID 104873008
2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid
CID 43088963

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride (CID 120507456) is N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride is CC(Sc1ncccc1C(=O)N[C@@H](C)CN)C(=O)N1CCCC1.Cl.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride?
The InChIKey is AQTYFGAOLNGXTE-VWTXCZJDSA-N. The full InChI is InChI=1S/C16H24N4O2S.2ClH/c1-11(10-17)19-14(21)13-6-5-7-18-15(13)23-12(2)16(22)20-8-3-4-9-20;;/h5-7,11-12H,3-4,8-10,17H2,1-2H3,(H,19,21);2*1H/t11-,12?;;/m0../s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride?
N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride has a molecular weight of 409.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120507456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).