N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide

C18H23N5O3S2 — CID 87013225

IUPACN,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide
SMILESCCc1cc(=O)n2nc(NCc3ccc(S(=O)(=O)N(CC)CC)cc3)sc2n1
InChIInChI=1S/C18H23N5O3S2/c1-4-14-11-16(24)23-18(20-14)27-17(21-23)19-12-13-7-9-15(10-8-13)28(25,26)22(5-2)6-3/h7-11H,4-6,12H2,1-3H3,(H,19,21)
InChIKeyBDSYENNXZRPMHA-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.36
Rot. Bonds8

About N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide

N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide (PubChem CID 87013225) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide
PubChem CID87013225
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC NameN,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide
SMILESCCc1cc(=O)n2nc(NCc3ccc(S(=O)(=O)N(CC)CC)cc3)sc2n1
InChIInChI=1S/C18H23N5O3S2/c1-4-14-11-16(24)23-18(20-14)27-17(21-23)19-12-13-7-9-15(10-8-13)28(25,26)22(5-2)6-3/h7-11H,4-6,12H2,1-3H3,(H,19,21)
InChIKeyBDSYENNXZRPMHA-UHFFFAOYSA-N
XLogP2.36
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide
CID 24510621
2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147077
2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133380359
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133444995
6-[[4-(diethylsulfamoyl)phenyl]methylamino]pyridine-2-carboxylic acid
CID 122052746
2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013187
2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133342557
N,N-diethyl-4-(ethylaminomethyl)benzenesulfonamide
CID 28715770
N-(1,3-benzothiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 46828199
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]-N,N-diethylbenzenesulfonamide
CID 47611564
1-benzyl-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 41249851
7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133384961

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide (CID 87013225) is N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide is CCc1cc(=O)n2nc(NCc3ccc(S(=O)(=O)N(CC)CC)cc3)sc2n1.
What is the InChIKey of N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide?
The InChIKey is BDSYENNXZRPMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-4-14-11-16(24)23-18(20-14)27-17(21-23)19-12-13-7-9-15(10-8-13)28(25,26)22(5-2)6-3/h7-11H,4-6,12H2,1-3H3,(H,19,21).
What are the key properties of N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide?
N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide has a molecular weight of 421.55 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 87013225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).