N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide

C21H22N4O4S2 — CID 16560317

IUPACN,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCc3cc(=O)n4cc(C)ccc4n3)nc2c1
InChIInChI=1S/C21H22N4O4S2/c1-4-24(5-2)31(27,28)16-7-8-18-17(11-16)23-21(29-18)30-13-15-10-20(26)25-12-14(3)6-9-19(25)22-15/h6-12H,4-5,13H2,1-3H3
InChIKeyCJHHIUAZYRXPKK-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.47
Rot. Bonds7

About N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide

N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide (PubChem CID 16560317) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide
PubChem CID16560317
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC NameN,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCc3cc(=O)n4cc(C)ccc4n3)nc2c1
InChIInChI=1S/C21H22N4O4S2/c1-4-24(5-2)31(27,28)16-7-8-18-17(11-16)23-21(29-18)30-13-15-10-20(26)25-12-14(3)6-9-19(25)22-15/h6-12H,4-5,13H2,1-3H3
InChIKeyCJHHIUAZYRXPKK-UHFFFAOYSA-N
XLogP3.47
TPSA97.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322655
7-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 7556695
2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322671
2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16611538
N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 2340845
2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 19384241
N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322769
2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43298988
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7443934
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7458078
N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide
CID 2108766
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7681388

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide (CID 16560317) is N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2oc(SCc3cc(=O)n4cc(C)ccc4n3)nc2c1.
What is the InChIKey of N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide?
The InChIKey is CJHHIUAZYRXPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-4-24(5-2)31(27,28)16-7-8-18-17(11-16)23-21(29-18)30-13-15-10-20(26)25-12-14(3)6-9-19(25)22-15/h6-12H,4-5,13H2,1-3H3.
What are the key properties of N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide?
N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 458.57 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 16560317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).