3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile

C13H16ClN5O2S — CID 97212772

IUPAC3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile
SMILESCC[C@@]1(C)NC(=O)N(CCCNc2snc(Cl)c2C#N)C1=O
InChIInChI=1S/C13H16ClN5O2S/c1-3-13(2)11(20)19(12(21)17-13)6-4-5-16-10-8(7-15)9(14)18-22-10/h16H,3-6H2,1-2H3,(H,17,21)/t13-/m1/s1
InChIKeyZHORIUHEMWSLPI-CYBMUJFWSA-N
MW341.82 g/mol
LogP2.19
Rot. Bonds6

About 3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 97212772) has the molecular formula C13H16ClN5O2S and a molecular weight of 341.82 g/mol. Its IUPAC name is 3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile
PubChem CID97212772
Molecular FormulaC13H16ClN5O2S
Molecular Weight341.82 g/mol
Exact Mass341.07
IUPAC Name3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile
SMILESCC[C@@]1(C)NC(=O)N(CCCNc2snc(Cl)c2C#N)C1=O
InChIInChI=1S/C13H16ClN5O2S/c1-3-13(2)11(20)19(12(21)17-13)6-4-5-16-10-8(7-15)9(14)18-22-10/h16H,3-6H2,1-2H3,(H,17,21)/t13-/m1/s1
InChIKeyZHORIUHEMWSLPI-CYBMUJFWSA-N
XLogP2.19
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propylamino]-1,2-thiazole-4-carbonitrile
CID 75371023
3-[3-[(5-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 75374277
(5S)-3-[3-[(3-chloro-2-pyridinyl)amino]propyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 97320316
5-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)pentanenitrile
CID 60673570
3-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylurea
CID 99122564
3-chloro-5-[2-(diethylamino)ethylamino]-1,2-thiazole-4-carbonitrile
CID 133381321
1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782767
3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile
CID 47214811
3-chloro-5-[(1-propylcyclopropyl)methylamino]-1,2-thiazole-4-carbonitrile
CID 133380535
3-chloro-5-[[2-(dimethylamino)-2-methylpropyl]amino]-1,2-thiazole-4-carbonitrile
CID 133425145
(5S)-5-ethyl-5-methyl-3-[3-[(3-nitro-2-pyridinyl)amino]propyl]imidazolidine-2,4-dione
CID 97212775
3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile
CID 133495653

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile (CID 97212772) is 3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile is CC[C@@]1(C)NC(=O)N(CCCNc2snc(Cl)c2C#N)C1=O.
What is the InChIKey of 3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is ZHORIUHEMWSLPI-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16ClN5O2S/c1-3-13(2)11(20)19(12(21)17-13)6-4-5-16-10-8(7-15)9(14)18-22-10/h16H,3-6H2,1-2H3,(H,17,21)/t13-/m1/s1.
What are the key properties of 3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 341.82 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 97212772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).