N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide

C28H32FN5O2S — CID 10346637

IUPACN-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C28H32FN5O2S/c1-17(2)24(33(15-5-14-30)27(35)21-10-6-18(3)7-11-21)25-31-26-23(19(4)32-37-26)28(36)34(25)16-20-8-12-22(29)13-9-20/h6-13,17,24H,5,14-16,30H2,1-4H3
InChIKeyHFXKKPOJGIUMBY-UHFFFAOYSA-N
MW521.66 g/mol
LogP4.85
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 10346637) has the molecular formula C28H32FN5O2S and a molecular weight of 521.66 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide
PubChem CID10346637
Molecular FormulaC28H32FN5O2S
Molecular Weight521.66 g/mol
Exact Mass521.23
IUPAC NameN-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C28H32FN5O2S/c1-17(2)24(33(15-5-14-30)27(35)21-10-6-18(3)7-11-21)25-31-26-23(19(4)32-37-26)28(36)34(25)16-20-8-12-22(29)13-9-20/h6-13,17,24H,5,14-16,30H2,1-4H3
InChIKeyHFXKKPOJGIUMBY-UHFFFAOYSA-N
XLogP4.85
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-aminopropyl)-N-[(1R)-1-[5-[(3-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide
CID 68823248
N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide;hydron;chloride
CID 68818697
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide
CID 11548661
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide;tetrahydrochloride
CID 54757526
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
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
CID 69426709
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 71508543
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 10229801
N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 21076869
tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate
CID 68900170
N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 68892680
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
CID 69018768

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide (CID 10346637) is N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide?
The InChIKey is HFXKKPOJGIUMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2S/c1-17(2)24(33(15-5-14-30)27(35)21-10-6-18(3)7-11-21)25-31-26-23(19(4)32-37-26)28(36)34(25)16-20-8-12-22(29)13-9-20/h6-13,17,24H,5,14-16,30H2,1-4H3.
What are the key properties of N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide has a molecular weight of 521.66 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 10346637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).