4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

C22H21N5O2S — CID 123702258

IUPAC4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1nc(-c2ccc3ncsc3c2)cc2ncn(C3CC3)c12)C1CNC(=O)C1
InChIInChI=1S/C22H21N5O2S/c1-12(14-7-20(28)23-9-14)29-22-21-18(24-10-27(21)15-3-4-15)8-17(26-22)13-2-5-16-19(6-13)30-11-25-16/h2,5-6,8,10-12,14-15H,3-4,7,9H2,1H3,(H,23,28)
InChIKeyYSMDYFOQVZNTKK-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.95
Rot. Bonds5

About 4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 123702258) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID123702258
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1nc(-c2ccc3ncsc3c2)cc2ncn(C3CC3)c12)C1CNC(=O)C1
InChIInChI=1S/C22H21N5O2S/c1-12(14-7-20(28)23-9-14)29-22-21-18(24-10-27(21)15-3-4-15)8-17(26-22)13-2-5-16-19(6-13)30-11-25-16/h2,5-6,8,10-12,14-15H,3-4,7,9H2,1H3,(H,23,28)
InChIKeyYSMDYFOQVZNTKK-UHFFFAOYSA-N
XLogP3.95
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123475365
4-[1-[6-[4-(4-acetylpiperazin-1-yl)-3-methoxyphenyl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123899629
4-[1-[3-cyclopropyl-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123712243
4-[1-[3-cyclopropyl-6-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123826159
6-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1H-indole-2,3-dione;6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
CID 158164462
(4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 162323720
(4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one
CID 157161740
4-[1-[6-(2-tert-butyl-1,3-thiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123973354
tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate
CID 160617813
4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123673608
3-cyclopropyl-6-(4-ethoxy-3-methoxyphenyl)-4-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridine
CID 135157738
4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123432561

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (CID 123702258) is 4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is CC(Oc1nc(-c2ccc3ncsc3c2)cc2ncn(C3CC3)c12)C1CNC(=O)C1.
What is the InChIKey of 4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is YSMDYFOQVZNTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-12(14-7-20(28)23-9-14)29-22-21-18(24-10-27(21)15-3-4-15)8-17(26-22)13-2-5-16-19(6-13)30-11-25-16/h2,5-6,8,10-12,14-15H,3-4,7,9H2,1H3,(H,23,28).
What are the key properties of 4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 419.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 123702258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).