(2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol

C18H19ClN4O2S — CID 130226334

IUPAC(2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESC[C@@H](Nc1nccn2c([C@@H]3SC[C@@H](O)[C@H]3O)cnc12)c1cccc(Cl)c1
InChIInChI=1S/C18H19ClN4O2S/c1-10(11-3-2-4-12(19)7-11)22-17-18-21-8-13(23(18)6-5-20-17)16-15(25)14(24)9-26-16/h2-8,10,14-16,24-25H,9H2,1H3,(H,20,22)/t10-,14-,15-,16+/m1/s1
InChIKeyZOWRWEKAHJFILK-KCXZSRPNSA-N
MW390.90 g/mol
LogP3.07
Rot. Bonds4

About (2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol

(2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (PubChem CID 130226334) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is (2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
PubChem CID130226334
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name(2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESC[C@@H](Nc1nccn2c([C@@H]3SC[C@@H](O)[C@H]3O)cnc12)c1cccc(Cl)c1
InChIInChI=1S/C18H19ClN4O2S/c1-10(11-3-2-4-12(19)7-11)22-17-18-21-8-13(23(18)6-5-20-17)16-15(25)14(24)9-26-16/h2-8,10,14-16,24-25H,9H2,1H3,(H,20,22)/t10-,14-,15-,16+/m1/s1
InChIKeyZOWRWEKAHJFILK-KCXZSRPNSA-N
XLogP3.07
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S)-2-[8-[(3-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
CID 130226593
N-[1-(3-chlorophenyl)ethyl]pyrazolo[1,5-a]pyrazin-4-amine
CID 104730907
N-[1-(3-chlorophenyl)ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-amine
CID 104730906
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 93417245
2-[1-(3-chlorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 60655016
3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide
CID 80511406
N-[1-(3-chlorophenyl)cyclopropyl]-3-[(2S)-thiolan-2-yl]imidazo[1,2-a]pyrazin-8-amine
CID 130226779
3-chloro-2-[1-(3-chlorophenyl)ethylamino]pyridine-4-carbonitrile
CID 107057219
N-[1-(3-chlorophenyl)ethyl]-6-fluoropyridin-3-amine
CID 114052686
(2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine
CID 152721529
3-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 133478223
N-[1-(3-chlorophenyl)ethyl]-5-methyl-1H-imidazol-2-amine
CID 106566722

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (CID 130226334) is (2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is C[C@@H](Nc1nccn2c([C@@H]3SC[C@@H](O)[C@H]3O)cnc12)c1cccc(Cl)c1.
What is the InChIKey of (2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The InChIKey is ZOWRWEKAHJFILK-KCXZSRPNSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-10(11-3-2-4-12(19)7-11)22-17-18-21-8-13(23(18)6-5-20-17)16-15(25)14(24)9-26-16/h2-8,10,14-16,24-25H,9H2,1H3,(H,20,22)/t10-,14-,15-,16+/m1/s1.
What are the key properties of (2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
(2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol has a molecular weight of 390.90 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[8-[[(1R)-1-(3-chlorophenyl)ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is sourced from PubChem (CID 130226334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).