ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

C14H21N4O2S+ — CID 8906529

IUPACethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCC[NH+](CC(=O)NC(C)C)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C14H20N4O2S/c1-4-17(9-12(19)15-10(2)3)8-11-7-13(20)18-5-6-21-14(18)16-11/h5-7,10H,4,8-9H2,1-3H3,(H,15,19)/p+1
InChIKeyBAVABEVMVYSQEF-UHFFFAOYSA-O
MW309.42 g/mol
LogP-0.31
Rot. Bonds6

About ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (PubChem CID 8906529) has the molecular formula C14H21N4O2S+ and a molecular weight of 309.42 g/mol. Its IUPAC name is ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.

Molecular Properties

Compound Nameethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
PubChem CID8906529
Molecular FormulaC14H21N4O2S+
Molecular Weight309.42 g/mol
Exact Mass309.14
IUPAC Nameethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCC[NH+](CC(=O)NC(C)C)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C14H20N4O2S/c1-4-17(9-12(19)15-10(2)3)8-11-7-13(20)18-5-6-21-14(18)16-11/h5-7,10H,4,8-9H2,1-3H3,(H,15,19)/p+1
InChIKeyBAVABEVMVYSQEF-UHFFFAOYSA-O
XLogP-0.31
TPSA67.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(Piperazin-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 24761831
N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetamide
CID 9465877
7-(piperazin-1-ylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7131503
N-(7-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)propionamide
CID 16933444
N-(7-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)butyramide
CID 16933414
2-(difluoromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 153961683
2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 9450944
N-(7-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)pivalamide
CID 16933412
2-[Methyl({7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]-N-propylacetamide
CID 18166949
N-butan-2-yl-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
CID 20893138
7-(Piperazin-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one chloride
CID 53352301
N-cyclopropyl-1-[(7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl)carbonyl]-2-piperazinecarboxamide
CID 56888465

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The IUPAC name of ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (CID 8906529) is ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.
What is the SMILES notation for ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The canonical SMILES for ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is CC[NH+](CC(=O)NC(C)C)Cc1cc(=O)n2ccsc2n1.
What is the InChIKey of ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The InChIKey is BAVABEVMVYSQEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N4O2S/c1-4-17(9-12(19)15-10(2)3)8-11-7-13(20)18-5-6-21-14(18)16-11/h5-7,10H,4,8-9H2,1-3H3,(H,15,19)/p+1.
What are the key properties of ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium has a molecular weight of 309.42 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is sourced from PubChem (CID 8906529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).