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

C17H20N4O3S2 — CID 51470240

IUPAC4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide
SMILESCc1csc2nc(CN(C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)cc(=O)n12
InChIInChI=1S/C17H20N4O3S2/c1-11-10-25-17-19-14(8-16(22)21(11)17)9-20(3)12(2)13-4-6-15(7-5-13)26(18,23)24/h4-8,10,12H,9H2,1-3H3,(H2,18,23,24)/t12-/m1/s1
InChIKeyCWIDAQQRNJATCS-GFCCVEGCSA-N
MW392.51 g/mol
LogP1.90
Rot. Bonds5

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

4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide (PubChem CID 51470240) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide
PubChem CID51470240
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide
SMILESCc1csc2nc(CN(C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)cc(=O)n12
InChIInChI=1S/C17H20N4O3S2/c1-11-10-25-17-19-14(8-16(22)21(11)17)9-20(3)12(2)13-4-6-15(7-5-13)26(18,23)24/h4-8,10,12H,9H2,1-3H3,(H2,18,23,24)/t12-/m1/s1
InChIKeyCWIDAQQRNJATCS-GFCCVEGCSA-N
XLogP1.90
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92846439
4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide
CID 47020602
7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46357949
4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide
CID 78817551
7-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92828595
2-[ethyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid
CID 54900295
7-[[2,4-di(propan-2-yl)anilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 56808662
7-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17400460
7-[[benzyl(propyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46357792
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 42986285
5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 138003654
7-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 110881828

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide (CID 51470240) is 4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide is Cc1csc2nc(CN(C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)cc(=O)n12.
What is the InChIKey of 4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide?
The InChIKey is CWIDAQQRNJATCS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-11-10-25-17-19-14(8-16(22)21(11)17)9-20(3)12(2)13-4-6-15(7-5-13)26(18,23)24/h4-8,10,12H,9H2,1-3H3,(H2,18,23,24)/t12-/m1/s1.
What are the key properties of 4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide?
4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide has a molecular weight of 392.51 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 51470240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).