1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

C20H22N6O2S — CID 71521600

IUPAC1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(-c3nccs3)cn2CCCCO)c2cnccc2n1C1CC1
InChIInChI=1S/C20H22N6O2S/c27-9-2-1-8-24-12-15(19-22-7-10-29-19)23-18(24)13-25-17-11-21-6-5-16(17)26(20(25)28)14-3-4-14/h5-7,10-12,14,27H,1-4,8-9,13H2
InChIKeyJIEZEHMULUAUDY-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.67
Rot. Bonds8

About 1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 71521600) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
PubChem CID71521600
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(-c3nccs3)cn2CCCCO)c2cnccc2n1C1CC1
InChIInChI=1S/C20H22N6O2S/c27-9-2-1-8-24-12-15(19-22-7-10-29-19)23-18(24)13-25-17-11-21-6-5-16(17)26(20(25)28)14-3-4-14/h5-7,10-12,14,27H,1-4,8-9,13H2
InChIKeyJIEZEHMULUAUDY-UHFFFAOYSA-N
XLogP2.67
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (CID 71521600) is 1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc(-c3nccs3)cn2CCCCO)c2cnccc2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is JIEZEHMULUAUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c27-9-2-1-8-24-12-15(19-22-7-10-29-19)23-18(24)13-25-17-11-21-6-5-16(17)26(20(25)28)14-3-4-14/h5-7,10-12,14,27H,1-4,8-9,13H2.
What are the key properties of 1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 410.50 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[1-(4-hydroxybutyl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 71521600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).