N-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide

C27H31N5O2S — CID 11496836

IUPACN-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nc2c(C)nsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H31N5O2S/c1-4-22(31(16-8-15-28)26(33)21-13-11-18(2)12-14-21)25-29-23-19(3)30-35-24(23)27(34)32(25)17-20-9-6-5-7-10-20/h5-7,9-14,22H,4,8,15-17,28H2,1-3H3
InChIKeyQIBMSVGGTFHTPJ-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.46
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide (PubChem CID 11496836) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide
PubChem CID11496836
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC NameN-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nc2c(C)nsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H31N5O2S/c1-4-22(31(16-8-15-28)26(33)21-13-11-18(2)12-14-21)25-29-23-19(3)30-35-24(23)27(34)32(25)17-20-9-6-5-7-10-20/h5-7,9-14,22H,4,8,15-17,28H2,1-3H3
InChIKeyQIBMSVGGTFHTPJ-UHFFFAOYSA-N
XLogP4.46
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.46
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-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide (CID 11496836) is N-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide is CCC(c1nc2c(C)nsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide?
The InChIKey is QIBMSVGGTFHTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-4-22(31(16-8-15-28)26(33)21-13-11-18(2)12-14-21)25-29-23-19(3)30-35-24(23)27(34)32(25)17-20-9-6-5-7-10-20/h5-7,9-14,22H,4,8,15-17,28H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide has a molecular weight of 489.65 g/mol, XLogP of 4.46, 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-(6-benzyl-3-methyl-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)propyl]-4-methylbenzamide is sourced from PubChem (CID 11496836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).