[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

C19H22N5O3S+ — CID 8779496

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C19H21N5O3S/c1-3-23(11-16-10-18(27)24-8-9-28-19(24)22-16)12-17(26)21-15-6-4-14(5-7-15)20-13(2)25/h4-10H,3,11-12H2,1-2H3,(H,20,25)(H,21,26)/p+1
InChIKeyNMWTVNIVRDKVME-UHFFFAOYSA-O
MW400.48 g/mol
LogP0.76
Rot. Bonds7

About [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (PubChem CID 8779496) has the molecular formula C19H22N5O3S+ and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
PubChem CID8779496
Molecular FormulaC19H22N5O3S+
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C19H21N5O3S/c1-3-23(11-16-10-18(27)24-8-9-28-19(24)22-16)12-17(26)21-15-6-4-14(5-7-15)20-13(2)25/h4-10H,3,11-12H2,1-2H3,(H,20,25)(H,21,26)/p+1
InChIKeyNMWTVNIVRDKVME-UHFFFAOYSA-O
XLogP0.76
TPSA97.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 46635043
[2-(2-methylanilino)-2-oxoethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-propylazanium
CID 2161355
bis[2-(4-acetamidoanilino)-2-oxoethyl]-ethylazanium
CID 8780086
methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9286316
N-(4-anilinophenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 52561818
(4-ethylphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 8907616
N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168914
7-(methylaminomethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 127002284
(3,4-dichlorophenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 2499540
N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]butanamide
CID 20939456
ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8906650
7-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 79410044

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (CID 8779496) is [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is CC[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1cc(=O)n2ccsc2n1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The InChIKey is NMWTVNIVRDKVME-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N5O3S/c1-3-23(11-16-10-18(27)24-8-9-28-19(24)22-16)12-17(26)21-15-6-4-14(5-7-15)20-13(2)25/h4-10H,3,11-12H2,1-2H3,(H,20,25)(H,21,26)/p+1.
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium has a molecular weight of 400.48 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is sourced from PubChem (CID 8779496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).