(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate

C23H26N4O4S — CID 20953130

IUPAC(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate
SMILESCCCC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1
InChIInChI=1S/C23H26N4O4S/c1-2-6-19(28)24-17-11-9-16(10-12-17)22(30)31-14-18-13-20(29)27-23(25-18)32-21(26-27)15-7-4-3-5-8-15/h9-13,15H,2-8,14H2,1H3,(H,24,28)
InChIKeyPGUJXUQRXXSGJO-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.29
Rot. Bonds7

About (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate

(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate (PubChem CID 20953130) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate.

Molecular Properties

Compound Name(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate
PubChem CID20953130
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate
SMILESCCCC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1
InChIInChI=1S/C23H26N4O4S/c1-2-6-19(28)24-17-11-9-16(10-12-17)22(30)31-14-18-13-20(29)27-23(25-18)32-21(26-27)15-7-4-3-5-8-15/h9-13,15H,2-8,14H2,1H3,(H,24,28)
InChIKeyPGUJXUQRXXSGJO-UHFFFAOYSA-N
XLogP4.29
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate
CID 20953128
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)benzoate
CID 20953131
(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate
CID 20953102
N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]pentanamide
CID 20874355
(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate
CID 20953092
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
CID 20953146
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 20953153
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate
CID 20946527
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 46343640
(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)benzoate
CID 20952965
(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(furan-2-carbonylamino)benzoate
CID 20953101
(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate
CID 20953065

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate?
The IUPAC name of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate (CID 20953130) is (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate.
What is the SMILES notation for (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate?
The canonical SMILES for (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate is CCCC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1.
What is the InChIKey of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate?
The InChIKey is PGUJXUQRXXSGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-2-6-19(28)24-17-11-9-16(10-12-17)22(30)31-14-18-13-20(29)27-23(25-18)32-21(26-27)15-7-4-3-5-8-15/h9-13,15H,2-8,14H2,1H3,(H,24,28).
What are the key properties of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate?
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate has a molecular weight of 454.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(butanoylamino)benzoate is sourced from PubChem (CID 20953130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).