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

C27H30BrN5O2S — CID 11548661

IUPACN-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide
SMILESCc1nsc2nc(C(C(C)C)N(CCCN)C(=O)c3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C27H30BrN5O2S/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
InChIKeyCKABYDWSHAEZGB-UHFFFAOYSA-N
MW568.54 g/mol
LogP5.16
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

N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide (PubChem CID 11548661) has the molecular formula C27H30BrN5O2S and a molecular weight of 568.54 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.

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
PubChem CID11548661
Molecular FormulaC27H30BrN5O2S
Molecular Weight568.54 g/mol
Exact Mass567.13
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
SMILESCc1nsc2nc(C(C(C)C)N(CCCN)C(=O)c3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C27H30BrN5O2S/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
InChIKeyCKABYDWSHAEZGB-UHFFFAOYSA-N
XLogP5.16
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
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 (CID 11548661) 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.
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?
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 is Cc1nsc2nc(C(C(C)C)N(CCCN)C(=O)c3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c12.
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?
The InChIKey is CKABYDWSHAEZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN5O2S/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.
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?
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide has a molecular weight of 568.54 g/mol, XLogP of 5.16, 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 is sourced from PubChem (CID 11548661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).