N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine

C14H21N5O2S — CID 46980200

IUPACN-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
SMILESCCn1cc(-c2cncn2CCNC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C14H21N5O2S/c1-2-19-9-12(7-17-19)14-8-15-11-18(14)5-4-16-13-3-6-22(20,21)10-13/h7-9,11,13,16H,2-6,10H2,1H3
InChIKeyLRGNQHRZDWILTF-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.54
Rot. Bonds6

About N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine

N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 46980200) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
PubChem CID46980200
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC NameN-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
SMILESCCn1cc(-c2cncn2CCNC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C14H21N5O2S/c1-2-19-9-12(7-17-19)14-8-15-11-18(14)5-4-16-13-3-6-22(20,21)10-13/h7-9,11,13,16H,2-6,10H2,1H3
InChIKeyLRGNQHRZDWILTF-UHFFFAOYSA-N
XLogP0.54
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine
CID 92628666
(3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
CID 92628572
N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 66118433
1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine
CID 46980256
(3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
CID 92628575
1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one
CID 62563290
N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 66164257
5-bromo-1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyridin-2-one
CID 62562815
2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone
CID 105083234
1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103231380
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide
CID 45147682
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 79578518

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine (CID 46980200) is N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine is CCn1cc(-c2cncn2CCNC2CCS(=O)(=O)C2)cn1.
What is the InChIKey of N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is LRGNQHRZDWILTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-2-19-9-12(7-17-19)14-8-15-11-18(14)5-4-16-13-3-6-22(20,21)10-13/h7-9,11,13,16H,2-6,10H2,1H3.
What are the key properties of N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine?
N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 323.42 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 46980200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).