N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide

C17H16N4O2S3 — CID 90546887

IUPACN-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
SMILESCc1nc(-c2cccs2)sc1CNC(=O)CC1CSc2nccc(=O)n21
InChIInChI=1S/C17H16N4O2S3/c1-10-13(26-16(20-10)12-3-2-6-24-12)8-19-14(22)7-11-9-25-17-18-5-4-15(23)21(11)17/h2-6,11H,7-9H2,1H3,(H,19,22)
InChIKeyNDJLDZQWOXOIMP-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.09
Rot. Bonds5

About N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide

N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide (PubChem CID 90546887) has the molecular formula C17H16N4O2S3 and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
PubChem CID90546887
Molecular FormulaC17H16N4O2S3
Molecular Weight404.54 g/mol
Exact Mass404.04
IUPAC NameN-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
SMILESCc1nc(-c2cccs2)sc1CNC(=O)CC1CSc2nccc(=O)n21
InChIInChI=1S/C17H16N4O2S3/c1-10-13(26-16(20-10)12-3-2-6-24-12)8-19-14(22)7-11-9-25-17-18-5-4-15(23)21(11)17/h2-6,11H,7-9H2,1H3,(H,19,22)
InChIKeyNDJLDZQWOXOIMP-UHFFFAOYSA-N
XLogP3.09
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide (CID 90546887) is N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide is Cc1nc(-c2cccs2)sc1CNC(=O)CC1CSc2nccc(=O)n21.
What is the InChIKey of N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide?
The InChIKey is NDJLDZQWOXOIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S3/c1-10-13(26-16(20-10)12-3-2-6-24-12)8-19-14(22)7-11-9-25-17-18-5-4-15(23)21(11)17/h2-6,11H,7-9H2,1H3,(H,19,22).
What are the key properties of N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide?
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide has a molecular weight of 404.54 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 90546887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).