(3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

C22H25FN4S — CID 125050977

IUPAC(3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
SMILESCC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc(N4CCCC4)c(F)c3)N21
InChIInChI=1S/C22H25FN4S/c1-2-16-14-28-22-25-20(18-7-3-4-10-24-18)21(27(16)22)15-8-9-19(17(23)13-15)26-11-5-6-12-26/h3-4,7-10,13,16,20-21H,2,5-6,11-12,14H2,1H3/t16-,20-,21+/m1/s1
InChIKeyBOOFUGNAHNOUQS-HBGVWJBISA-N
MW396.54 g/mol
LogP4.80
Rot. Bonds4

About (3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

(3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (PubChem CID 125050977) has the molecular formula C22H25FN4S and a molecular weight of 396.54 g/mol. Its IUPAC name is (3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name(3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
PubChem CID125050977
Molecular FormulaC22H25FN4S
Molecular Weight396.54 g/mol
Exact Mass396.18
IUPAC Name(3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
SMILESCC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc(N4CCCC4)c(F)c3)N21
InChIInChI=1S/C22H25FN4S/c1-2-16-14-28-22-25-20(18-7-3-4-10-24-18)21(27(16)22)15-8-9-19(17(23)13-15)26-11-5-6-12-26/h3-4,7-10,13,16,20-21H,2,5-6,11-12,14H2,1H3/t16-,20-,21+/m1/s1
InChIKeyBOOFUGNAHNOUQS-HBGVWJBISA-N
XLogP4.80
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(3R,5S,6R)-3-ethyl-5-(3-methoxy-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125051894
(3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125056592
5-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 133180760
5-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-1,3-dimethylbenzimidazol-2-one
CID 125055592
2-chloro-4-(3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl)phenol
CID 133180711
(2R,5R,6R)-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125056030
5-(3-fluoro-4-piperidin-1-ylphenyl)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 133180511
N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline
CID 125056308
(3R,5S,6R)-3-ethyl-5-(2-methylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125056927
3-ethyl-5-(1-methylpyrrol-2-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 133180854
2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol
CID 125056023
(3R,5R,6S)-3-ethyl-5-[1-(4-fluorophenyl)pyrrol-2-yl]-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125050958

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of (3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (CID 125050977) is (3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for (3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for (3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc(N4CCCC4)c(F)c3)N21.
What is the InChIKey of (3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?
The InChIKey is BOOFUGNAHNOUQS-HBGVWJBISA-N. The full InChI is InChI=1S/C22H25FN4S/c1-2-16-14-28-22-25-20(18-7-3-4-10-24-18)21(27(16)22)15-8-9-19(17(23)13-15)26-11-5-6-12-26/h3-4,7-10,13,16,20-21H,2,5-6,11-12,14H2,1H3/t16-,20-,21+/m1/s1.
What are the key properties of (3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?
(3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole has a molecular weight of 396.54 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-3-ethyl-5-(3-fluoro-4-pyrrolidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 125050977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).