(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate

C18H18N4O4S — CID 20953249

IUPAC(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(C)=O)nc2s1
InChIInChI=1S/C18H18N4O4S/c1-3-6-15-21-22-16(24)9-12(20-18(22)27-15)10-26-17(25)13-7-4-5-8-14(13)19-11(2)23/h4-5,7-9H,3,6,10H2,1-2H3,(H,19,23)
InChIKeyGXJHDNDCIIRTEH-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.42
Rot. Bonds6

About (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate (PubChem CID 20953249) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate.

Molecular Properties

Compound Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
PubChem CID20953249
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(C)=O)nc2s1
InChIInChI=1S/C18H18N4O4S/c1-3-6-15-21-22-16(24)9-12(20-18(22)27-15)10-26-17(25)13-7-4-5-8-14(13)19-11(2)23/h4-5,7-9H,3,6,10H2,1-2H3,(H,19,23)
InChIKeyGXJHDNDCIIRTEH-UHFFFAOYSA-N
XLogP2.42
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-methylbenzoyl)amino]benzoate
CID 46343673
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate
CID 46343677
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate
CID 20946613
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate
CID 20953258
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate
CID 20953037
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
CID 20953146
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate
CID 46343310
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-chlorobenzoyl)amino]benzoate
CID 46343320
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 20953032
[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate
CID 20946678
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
CID 20946640
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate
CID 46343348

Frequently Asked Questions

What is the IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate?
The IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate (CID 20953249) is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate.
What is the SMILES notation for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate?
The canonical SMILES for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate is CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(C)=O)nc2s1.
What is the InChIKey of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate?
The InChIKey is GXJHDNDCIIRTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-3-6-15-21-22-16(24)9-12(20-18(22)27-15)10-26-17(25)13-7-4-5-8-14(13)19-11(2)23/h4-5,7-9H,3,6,10H2,1-2H3,(H,19,23).
What are the key properties of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate?
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate has a molecular weight of 386.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate is sourced from PubChem (CID 20953249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).