N-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide

C18H21N5O3S — CID 20893159

IUPACN-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
SMILESCCOc1ccc(CNC(=O)CN(C)c2nn3c(=O)cc(C)nc3s2)cc1
InChIInChI=1S/C18H21N5O3S/c1-4-26-14-7-5-13(6-8-14)10-19-15(24)11-22(3)18-21-23-16(25)9-12(2)20-17(23)27-18/h5-9H,4,10-11H2,1-3H3,(H,19,24)
InChIKeyKXIBYIFXBDYIKM-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.61
Rot. Bonds7

About N-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide

N-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide (PubChem CID 20893159) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
PubChem CID20893159
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC NameN-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
SMILESCCOc1ccc(CNC(=O)CN(C)c2nn3c(=O)cc(C)nc3s2)cc1
InChIInChI=1S/C18H21N5O3S/c1-4-26-14-7-5-13(6-8-14)10-19-15(24)11-22(3)18-21-23-16(25)9-12(2)20-17(23)27-18/h5-9H,4,10-11H2,1-3H3,(H,19,24)
InChIKeyKXIBYIFXBDYIKM-UHFFFAOYSA-N
XLogP1.61
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 18267569
N-[(2-fluorophenyl)methyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
CID 20893252
N-[(4-methoxyphenyl)methyl]-2-[methyl-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]acetamide
CID 53195758
2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 50772431
2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 53195645
2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147077
2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 121063810
N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide
CID 115176377
2-[methyl-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 53041259
N-[(4-methoxyphenyl)methyl]-2-(N,3,5-trimethylanilino)acetamide
CID 52689431
N-(2,4-dimethylphenyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
CID 20893204
N-[(4-ethylphenyl)methyl]-2-[methyl-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)amino]acetamide
CID 20889456

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide (CID 20893159) is N-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide is CCOc1ccc(CNC(=O)CN(C)c2nn3c(=O)cc(C)nc3s2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
The InChIKey is KXIBYIFXBDYIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-4-26-14-7-5-13(6-8-14)10-19-15(24)11-22(3)18-21-23-16(25)9-12(2)20-17(23)27-18/h5-9H,4,10-11H2,1-3H3,(H,19,24).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
N-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide has a molecular weight of 387.47 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide is sourced from PubChem (CID 20893159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).