N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide

C23H25FN4O5S2 — CID 118612705

IUPACN-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(N2CCC(=O)NC2=O)c(F)c1-c1nc2cc(NS(C)(=O)=O)ccc2s1
InChIInChI=1S/C23H25FN4O5S2/c1-23(2,3)13-11-15(28-9-8-17(29)26-22(28)30)19(24)18(20(13)33-4)21-25-14-10-12(27-35(5,31)32)6-7-16(14)34-21/h6-7,10-11,27H,8-9H2,1-5H3,(H,26,29,30)
InChIKeyCCSMANRZOCHPPY-UHFFFAOYSA-N
MW520.61 g/mol
LogP4.23
Rot. Bonds5

About N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide

N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide (PubChem CID 118612705) has the molecular formula C23H25FN4O5S2 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide
PubChem CID118612705
Molecular FormulaC23H25FN4O5S2
Molecular Weight520.61 g/mol
Exact Mass520.13
IUPAC NameN-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(N2CCC(=O)NC2=O)c(F)c1-c1nc2cc(NS(C)(=O)=O)ccc2s1
InChIInChI=1S/C23H25FN4O5S2/c1-23(2,3)13-11-15(28-9-8-17(29)26-22(28)30)19(24)18(20(13)33-4)21-25-14-10-12(27-35(5,31)32)6-7-16(14)34-21/h6-7,10-11,27H,8-9H2,1-5H3,(H,26,29,30)
InChIKeyCCSMANRZOCHPPY-UHFFFAOYSA-N
XLogP4.23
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide with MolForge

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Related Compounds

N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide
CID 118612700
N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide
CID 144982390
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]-2-methoxy-N-methylbenzamide
CID 42599815
2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid
CID 74411338
N-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
CID 118609351
N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide
CID 67066534
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide
CID 42600064
N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide
CID 118612753
N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide
CID 71027908
N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide
CID 67066583
N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide
CID 87256046
N-[6-[3-tert-butyl-2-methoxy-5-(2-oxoimidazolidin-1-yl)phenyl]naphthalen-2-yl]methanesulfonamide
CID 46932009

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide?
The IUPAC name of N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide (CID 118612705) is N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide is COc1c(C(C)(C)C)cc(N2CCC(=O)NC2=O)c(F)c1-c1nc2cc(NS(C)(=O)=O)ccc2s1.
What is the InChIKey of N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide?
The InChIKey is CCSMANRZOCHPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S2/c1-23(2,3)13-11-15(28-9-8-17(29)26-22(28)30)19(24)18(20(13)33-4)21-25-14-10-12(27-35(5,31)32)6-7-16(14)34-21/h6-7,10-11,27H,8-9H2,1-5H3,(H,26,29,30).
What are the key properties of N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide?
N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide has a molecular weight of 520.61 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide is sourced from PubChem (CID 118612705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).