[4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid

C24H26N4O6S — CID 67776643

IUPAC[4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
SMILESCN1Cc2cc(-c3ccc(CC(C#N)NC(=O)C4(NC(=O)O)CCOCC4)cc3)ccc2S1(=O)=O
InChIInChI=1S/C24H26N4O6S/c1-28-15-19-13-18(6-7-21(19)35(28,32)33)17-4-2-16(3-5-17)12-20(14-25)26-22(29)24(27-23(30)31)8-10-34-11-9-24/h2-7,13,20,27H,8-12,15H2,1H3,(H,26,29)(H,30,31)
InChIKeyRCNHLIXSOGGWGF-UHFFFAOYSA-N
MW498.56 g/mol
LogP1.86
Rot. Bonds6

About [4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid

[4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid (PubChem CID 67776643) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is [4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid.

Molecular Properties

Compound Name[4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
PubChem CID67776643
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name[4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
SMILESCN1Cc2cc(-c3ccc(CC(C#N)NC(=O)C4(NC(=O)O)CCOCC4)cc3)ccc2S1(=O)=O
InChIInChI=1S/C24H26N4O6S/c1-28-15-19-13-18(6-7-21(19)35(28,32)33)17-4-2-16(3-5-17)12-20(14-25)26-22(29)24(27-23(30)31)8-10-34-11-9-24/h2-7,13,20,27H,8-12,15H2,1H3,(H,26,29)(H,30,31)
InChIKeyRCNHLIXSOGGWGF-UHFFFAOYSA-N
XLogP1.86
TPSA148.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The IUPAC name of [4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid (CID 67776643) is [4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid.
What is the SMILES notation for [4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The canonical SMILES for [4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid is CN1Cc2cc(-c3ccc(CC(C#N)NC(=O)C4(NC(=O)O)CCOCC4)cc3)ccc2S1(=O)=O.
What is the InChIKey of [4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The InChIKey is RCNHLIXSOGGWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-28-15-19-13-18(6-7-21(19)35(28,32)33)17-4-2-16(3-5-17)12-20(14-25)26-22(29)24(27-23(30)31)8-10-34-11-9-24/h2-7,13,20,27H,8-12,15H2,1H3,(H,26,29)(H,30,31).
What are the key properties of [4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
[4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid has a molecular weight of 498.56 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid is sourced from PubChem (CID 67776643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).