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

C27H30FN5O2S — CID 68855763

IUPACN-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCN)CC(C)Cc2nc3snc(C)c3c(=O)n2Cc2ccccc2)cc1F
InChIInChI=1S/C27H30FN5O2S/c1-17(15-32(12-11-29)26(34)21-10-9-18(2)22(28)14-21)13-23-30-25-24(19(3)31-36-25)27(35)33(23)16-20-7-5-4-6-8-20/h4-10,14,17H,11-13,15-16,29H2,1-3H3
InChIKeyUVBZOIPGRVOWDV-UHFFFAOYSA-N
MW507.64 g/mol
LogP3.94
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]-3-fluoro-4-methylbenzamide

N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide (PubChem CID 68855763) has the molecular formula C27H30FN5O2S and a molecular weight of 507.64 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]-3-fluoro-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]-3-fluoro-4-methylbenzamide
PubChem CID68855763
Molecular FormulaC27H30FN5O2S
Molecular Weight507.64 g/mol
Exact Mass507.21
IUPAC NameN-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCN)CC(C)Cc2nc3snc(C)c3c(=O)n2Cc2ccccc2)cc1F
InChIInChI=1S/C27H30FN5O2S/c1-17(15-32(12-11-29)26(34)21-10-9-18(2)22(28)14-21)13-23-30-25-24(19(3)31-36-25)27(35)33(23)16-20-7-5-4-6-8-20/h4-10,14,17H,11-13,15-16,29H2,1-3H3
InChIKeyUVBZOIPGRVOWDV-UHFFFAOYSA-N
XLogP3.94
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.94
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]-3-fluoro-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]-3-fluoro-4-methylbenzamide (CID 68855763) is N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-3-fluoro-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]-3-fluoro-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]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)N(CCN)CC(C)Cc2nc3snc(C)c3c(=O)n2Cc2ccccc2)cc1F.
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]-3-fluoro-4-methylbenzamide?
The InChIKey is UVBZOIPGRVOWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2S/c1-17(15-32(12-11-29)26(34)21-10-9-18(2)22(28)14-21)13-23-30-25-24(19(3)31-36-25)27(35)33(23)16-20-7-5-4-6-8-20/h4-10,14,17H,11-13,15-16,29H2,1-3H3.
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]-3-fluoro-4-methylbenzamide?
N-(2-aminoethyl)-N-[3-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide has a molecular weight of 507.64 g/mol, XLogP of 3.94, 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]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 68855763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).