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

C27H31N5O2S — CID 68854626

IUPACN-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCN)CC(C)Cc2nc3snc(C)c3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C27H31N5O2S/c1-18-9-11-22(12-10-18)26(33)31(14-13-28)16-19(2)15-23-29-25-24(20(3)30-35-25)27(34)32(23)17-21-7-5-4-6-8-21/h4-12,19H,13-17,28H2,1-3H3
InChIKeyUNWXDHYYIPJOOQ-UHFFFAOYSA-N
MW489.65 g/mol
LogP3.80
Rot. Bonds9

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

N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide (PubChem CID 68854626) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide
PubChem CID68854626
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC NameN-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCN)CC(C)Cc2nc3snc(C)c3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C27H31N5O2S/c1-18-9-11-22(12-10-18)26(33)31(14-13-28)16-19(2)15-23-29-25-24(20(3)30-35-25)27(34)32(23)17-21-7-5-4-6-8-21/h4-12,19H,13-17,28H2,1-3H3
InChIKeyUNWXDHYYIPJOOQ-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide (CID 68854626) is N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCN)CC(C)Cc2nc3snc(C)c3c(=O)n2Cc2ccccc2)cc1.
What is the InChIKey of N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide?
The InChIKey is UNWXDHYYIPJOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-18-9-11-22(12-10-18)26(33)31(14-13-28)16-19(2)15-23-29-25-24(20(3)30-35-25)27(34)32(23)17-21-7-5-4-6-8-21/h4-12,19H,13-17,28H2,1-3H3.
What are the key properties of N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide?
N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide has a molecular weight of 489.65 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 68854626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).