4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide

C20H16ClN5O2S — CID 55898343

IUPAC4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide
SMILESCc1nn2c(=O)cc(CNc3ccccc3NC(=O)c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C20H16ClN5O2S/c1-12-25-26-18(27)10-15(23-20(26)29-12)11-22-16-4-2-3-5-17(16)24-19(28)13-6-8-14(21)9-7-13/h2-10,22H,11H2,1H3,(H,24,28)
InChIKeyLJXVNNHRWUMXKZ-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.98
Rot. Bonds5

About 4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide

4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide (PubChem CID 55898343) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is 4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide
PubChem CID55898343
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC Name4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide
SMILESCc1nn2c(=O)cc(CNc3ccccc3NC(=O)c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C20H16ClN5O2S/c1-12-25-26-18(27)10-15(23-20(26)29-12)11-22-16-4-2-3-5-17(16)24-19(28)13-6-8-14(21)9-7-13/h2-10,22H,11H2,1H3,(H,24,28)
InChIKeyLJXVNNHRWUMXKZ-UHFFFAOYSA-N
XLogP3.98
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide
CID 56504250
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate
CID 46343310
2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
CID 24793724
N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]acetamide
CID 20939174
2,2-dimethyl-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]propanamide
CID 20939182
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 20952957
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate
CID 20946285
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-bromobenzoate
CID 20946318
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-chlorobenzoyl)amino]benzoate
CID 46343207
N-[2-[(4-chlorobenzoyl)amino]phenyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55881703
4-chloro-N-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzenesulfonamide
CID 20874211
2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide
CID 47013592

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide (CID 55898343) is 4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide is Cc1nn2c(=O)cc(CNc3ccccc3NC(=O)c3ccc(Cl)cc3)nc2s1.
What is the InChIKey of 4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide?
The InChIKey is LJXVNNHRWUMXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c1-12-25-26-18(27)10-15(23-20(26)29-12)11-22-16-4-2-3-5-17(16)24-19(28)13-6-8-14(21)9-7-13/h2-10,22H,11H2,1H3,(H,24,28).
What are the key properties of 4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide?
4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide has a molecular weight of 425.90 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]phenyl]benzamide is sourced from PubChem (CID 55898343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).