1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea

C25H28N4O4S — CID 146571132

IUPAC1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea
SMILESCC(C)(O)c1ccc2c(c1)S(=O)(=NC(=O)Nc1c3c(nc(C4CC4)c1C1CC1)CCC3)NC2=O
InChIInChI=1S/C25H28N4O4S/c1-25(2,32)15-10-11-17-19(12-15)34(33,28-23(17)30)29-24(31)27-22-16-4-3-5-18(16)26-21(14-8-9-14)20(22)13-6-7-13/h10-14,32H,3-9H2,1-2H3,(H2,26,27,28,29,30,31,33)
InChIKeyLCYFXYDBSUPQCF-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.27
Rot. Bonds4

About 1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea

1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea (PubChem CID 146571132) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea.

Molecular Properties

Compound Name1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea
PubChem CID146571132
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea
SMILESCC(C)(O)c1ccc2c(c1)S(=O)(=NC(=O)Nc1c3c(nc(C4CC4)c1C1CC1)CCC3)NC2=O
InChIInChI=1S/C25H28N4O4S/c1-25(2,32)15-10-11-17-19(12-15)34(33,28-23(17)30)29-24(31)27-22-16-4-3-5-18(16)26-21(14-8-9-14)20(22)13-6-7-13/h10-14,32H,3-9H2,1-2H3,(H2,26,27,28,29,30,31,33)
InChIKeyLCYFXYDBSUPQCF-UHFFFAOYSA-N
XLogP4.27
TPSA120.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea?
The IUPAC name of 1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea (CID 146571132) is 1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea.
What is the SMILES notation for 1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea?
The canonical SMILES for 1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea is CC(C)(O)c1ccc2c(c1)S(=O)(=NC(=O)Nc1c3c(nc(C4CC4)c1C1CC1)CCC3)NC2=O.
What is the InChIKey of 1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea?
The InChIKey is LCYFXYDBSUPQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-25(2,32)15-10-11-17-19(12-15)34(33,28-23(17)30)29-24(31)27-22-16-4-3-5-18(16)26-21(14-8-9-14)20(22)13-6-7-13/h10-14,32H,3-9H2,1-2H3,(H2,26,27,28,29,30,31,33).
What are the key properties of 1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea?
1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea has a molecular weight of 480.59 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dicyclopropyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-ylidene]urea is sourced from PubChem (CID 146571132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).