4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one

C22H26N4O3S — CID 123673608

IUPAC4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2cnc(C(C)(C)O)s2)cc2ncn(C3CC3)c12)C1CNC(=O)C1
InChIInChI=1S/C22H26N4O3S/c1-12(14-8-19(27)23-9-14)29-17-7-13(18-10-24-21(30-18)22(2,3)28)6-16-20(17)26(11-25-16)15-4-5-15/h6-7,10-12,14-15,28H,4-5,8-9H2,1-3H3,(H,23,27)
InChIKeyILEMVSPUDUQDQC-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.63
Rot. Bonds6

About 4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one

4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 123673608) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID123673608
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2cnc(C(C)(C)O)s2)cc2ncn(C3CC3)c12)C1CNC(=O)C1
InChIInChI=1S/C22H26N4O3S/c1-12(14-8-19(27)23-9-14)29-17-7-13(18-10-24-21(30-18)22(2,3)28)6-16-20(17)26(11-25-16)15-4-5-15/h6-7,10-12,14-15,28H,4-5,8-9H2,1-3H3,(H,23,27)
InChIKeyILEMVSPUDUQDQC-UHFFFAOYSA-N
XLogP3.63
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium
CID 144786696
4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123282918
4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123981528
2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile
CID 123240810
4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123702258
(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
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-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123928003
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
[(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium
CID 144786629
4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123245617
3-methyl-7-[5-[(1R)-1-(5-oxopyrrolidin-3-yl)ethoxy]quinolin-7-yl]quinazolin-4-one
CID 122512487

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 123673608) is 4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one is CC(Oc1cc(-c2cnc(C(C)(C)O)s2)cc2ncn(C3CC3)c12)C1CNC(=O)C1.
What is the InChIKey of 4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is ILEMVSPUDUQDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-12(14-8-19(27)23-9-14)29-17-7-13(18-10-24-21(30-18)22(2,3)28)6-16-20(17)26(11-25-16)15-4-5-15/h6-7,10-12,14-15,28H,4-5,8-9H2,1-3H3,(H,23,27).
What are the key properties of 4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 426.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 123673608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).