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

C27H34BrCl4N5O2S — CID 54757526

IUPACN-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide;tetrahydrochloride
SMILESCc1nsc2nc(C(C(C)C)N(CCCN)C(=O)c3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c12.Cl.Cl.Cl.Cl
InChIInChI=1S/C27H30BrN5O2S.4ClH/c1-17(2)23(32(15-7-14-29)26(34)20-10-12-21(28)13-11-20)24-30-25-22(18(3)31-36-25)27(35)33(24)16-19-8-5-4-6-9-19;;;;/h4-6,8-13,17,23H,7,14-16,29H2,1-3H3;4*1H
InChIKeyOWMQIIZQEWNCCM-UHFFFAOYSA-N
MW714.39 g/mol
LogP6.85
Rot. Bonds9

About 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

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 (PubChem CID 54757526) has the molecular formula C27H34BrCl4N5O2S and a molecular weight of 714.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide;tetrahydrochloride
PubChem CID54757526
Molecular FormulaC27H34BrCl4N5O2S
Molecular Weight714.39 g/mol
Exact Mass711.04
IUPAC NameN-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide;tetrahydrochloride
SMILESCc1nsc2nc(C(C(C)C)N(CCCN)C(=O)c3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c12.Cl.Cl.Cl.Cl
InChIInChI=1S/C27H30BrN5O2S.4ClH/c1-17(2)23(32(15-7-14-29)26(34)20-10-12-21(28)13-11-20)24-30-25-22(18(3)31-36-25)27(35)33(24)16-19-8-5-4-6-9-19;;;;/h4-6,8-13,17,23H,7,14-16,29H2,1-3H3;4*1H
InChIKeyOWMQIIZQEWNCCM-UHFFFAOYSA-N
XLogP6.85
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.39
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide
CID 141236000
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-[5-[(4-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide
CID 10346637
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-[(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
N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide
CID 11670841
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
CID 69426709
N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 21076869
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
CID 69018768
N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide
CID 68821455
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nsc2nc(C(C(C)C)N(CCCN)C(=O)c3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c12.Cl.Cl.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is OWMQIIZQEWNCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN5O2S.4ClH/c1-17(2)23(32(15-7-14-29)26(34)20-10-12-21(28)13-11-20)24-30-25-22(18(3)31-36-25)27(35)33(24)16-19-8-5-4-6-9-19;;;;/h4-6,8-13,17,23H,7,14-16,29H2,1-3H3;4*1H.
What are the key properties of 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?
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 has a molecular weight of 714.39 g/mol, XLogP of 6.85, 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-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide;tetrahydrochloride is sourced from PubChem (CID 54757526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).