N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide

C30H36FN5O2S — CID 68823354

IUPACN-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN(C)C)[C@@H](c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1F
InChIInChI=1S/C30H36FN5O2S/c1-19(2)26(35(16-10-15-34(5)6)29(37)23-14-13-20(3)24(31)17-23)27-32-28-25(21(4)33-39-28)30(38)36(27)18-22-11-8-7-9-12-22/h7-9,11-14,17,19,26H,10,15-16,18H2,1-6H3/t26-/m1/s1
InChIKeyVMHGJMFLFJUROK-AREMUKBSSA-N
MW549.72 g/mol
LogP5.45
Rot. Bonds10

About N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide

N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide (PubChem CID 68823354) has the molecular formula C30H36FN5O2S and a molecular weight of 549.72 g/mol. Its IUPAC name is N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide
PubChem CID68823354
Molecular FormulaC30H36FN5O2S
Molecular Weight549.72 g/mol
Exact Mass549.26
IUPAC NameN-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN(C)C)[C@@H](c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1F
InChIInChI=1S/C30H36FN5O2S/c1-19(2)26(35(16-10-15-34(5)6)29(37)23-14-13-20(3)24(31)17-23)27-32-28-25(21(4)33-39-28)30(38)36(27)18-22-11-8-7-9-12-22/h7-9,11-14,17,19,26H,10,15-16,18H2,1-6H3/t26-/m1/s1
InChIKeyVMHGJMFLFJUROK-AREMUKBSSA-N
XLogP5.45
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide (CID 68823354) is N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN(C)C)[C@@H](c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1F.
What is the InChIKey of N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide?
The InChIKey is VMHGJMFLFJUROK-AREMUKBSSA-N. The full InChI is InChI=1S/C30H36FN5O2S/c1-19(2)26(35(16-10-15-34(5)6)29(37)23-14-13-20(3)24(31)17-23)27-32-28-25(21(4)33-39-28)30(38)36(27)18-22-11-8-7-9-12-22/h7-9,11-14,17,19,26H,10,15-16,18H2,1-6H3/t26-/m1/s1.
What are the key properties of N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide?
N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide has a molecular weight of 549.72 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-N-[3-(dimethylamino)propyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 68823354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).