methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate

C21H18N6O4S2 — CID 50802294

IUPACmethyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1
InChIInChI=1S/C21H18N6O4S2/c1-12-4-3-9-27-16(28)10-15(22-17(12)27)11-32-21-26-25-20(33-21)24-19(30)23-14-7-5-13(6-8-14)18(29)31-2/h3-10H,11H2,1-2H3,(H2,23,24,25,30)
InChIKeyOACMJWDESUILSV-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.58
Rot. Bonds6

About methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate

methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate (PubChem CID 50802294) has the molecular formula C21H18N6O4S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate
PubChem CID50802294
Molecular FormulaC21H18N6O4S2
Molecular Weight482.55 g/mol
Exact Mass482.08
IUPAC Namemethyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1
InChIInChI=1S/C21H18N6O4S2/c1-12-4-3-9-27-16(28)10-15(22-17(12)27)11-32-21-26-25-20(33-21)24-19(30)23-14-7-5-13(6-8-14)18(29)31-2/h3-10H,11H2,1-2H3,(H2,23,24,25,30)
InChIKeyOACMJWDESUILSV-UHFFFAOYSA-N
XLogP3.58
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356195
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 51210270
ethyl 4-[[2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356100
1-[5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-methylphenyl)urea
CID 50802409
1-(3-fluoro-4-methylphenyl)-3-[5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 50802424
1-(2,5-dimethylphenyl)-3-[5-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 56727352
1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 50802373
methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331929
methyl 4-[[2-[[5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 42388466
methyl 2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 41017055
1-(2,3-dimethylphenyl)-3-[4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46356179
2-methoxy-N-[5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 50802218

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate (CID 50802294) is methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1.
What is the InChIKey of methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate?
The InChIKey is OACMJWDESUILSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S2/c1-12-4-3-9-27-16(28)10-15(22-17(12)27)11-32-21-26-25-20(33-21)24-19(30)23-14-7-5-13(6-8-14)18(29)31-2/h3-10H,11H2,1-2H3,(H2,23,24,25,30).
What are the key properties of methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate?
methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate has a molecular weight of 482.55 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 50802294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).