3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one

C33H36ClN5O3S — CID 156775159

IUPAC3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
SMILESCNC1CCc2c1ccc(-c1snc3c(=O)n(CC4(O)CCN(C(=O)CC(c5ccccc5)C5CC5)CC4)cnc13)c2Cl
InChIInChI=1S/C33H36ClN5O3S/c1-35-26-12-11-23-22(26)9-10-24(28(23)34)31-29-30(37-43-31)32(41)39(19-36-29)18-33(42)13-15-38(16-14-33)27(40)17-25(21-7-8-21)20-5-3-2-4-6-20/h2-6,9-10,19,21,25-26,35,42H,7-8,11-18H2,1H3
InChIKeyXCNMTTJIIJQUSZ-UHFFFAOYSA-N
MW618.20 g/mol
LogP5.32
Rot. Bonds8

About 3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one

3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one (PubChem CID 156775159) has the molecular formula C33H36ClN5O3S and a molecular weight of 618.20 g/mol. Its IUPAC name is 3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
PubChem CID156775159
Molecular FormulaC33H36ClN5O3S
Molecular Weight618.20 g/mol
Exact Mass617.22
IUPAC Name3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
SMILESCNC1CCc2c1ccc(-c1snc3c(=O)n(CC4(O)CCN(C(=O)CC(c5ccccc5)C5CC5)CC4)cnc13)c2Cl
InChIInChI=1S/C33H36ClN5O3S/c1-35-26-12-11-23-22(26)9-10-24(28(23)34)31-29-30(37-43-31)32(41)39(19-36-29)18-33(42)13-15-38(16-14-33)27(40)17-25(21-7-8-21)20-5-3-2-4-6-20/h2-6,9-10,19,21,25-26,35,42H,7-8,11-18H2,1H3
InChIKeyXCNMTTJIIJQUSZ-UHFFFAOYSA-N
XLogP5.32
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.20
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one (CID 156775159) is 3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one is CNC1CCc2c1ccc(-c1snc3c(=O)n(CC4(O)CCN(C(=O)CC(c5ccccc5)C5CC5)CC4)cnc13)c2Cl.
What is the InChIKey of 3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
The InChIKey is XCNMTTJIIJQUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O3S/c1-35-26-12-11-23-22(26)9-10-24(28(23)34)31-29-30(37-43-31)32(41)39(19-36-29)18-33(42)13-15-38(16-14-33)27(40)17-25(21-7-8-21)20-5-3-2-4-6-20/h2-6,9-10,19,21,25-26,35,42H,7-8,11-18H2,1H3.
What are the key properties of 3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one has a molecular weight of 618.20 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-1-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 156775159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).