4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid

C27H33N3O3S — CID 123993289

IUPAC4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cc(C)c(C4CCCC(C)(C(=O)O)CC4)c(C)c3)ccc2s1
InChIInChI=1S/C27H33N3O3S/c1-5-28-25(33)30-26-29-21-15-19(8-9-22(21)34-26)20-13-16(2)23(17(3)14-20)18-7-6-11-27(4,12-10-18)24(31)32/h8-9,13-15,18H,5-7,10-12H2,1-4H3,(H,31,32)(H2,28,29,30,33)
InChIKeyRSDQEPJDPAMMNN-UHFFFAOYSA-N
MW479.65 g/mol
LogP6.86
Rot. Bonds5

About 4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid

4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid (PubChem CID 123993289) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid
PubChem CID123993289
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cc(C)c(C4CCCC(C)(C(=O)O)CC4)c(C)c3)ccc2s1
InChIInChI=1S/C27H33N3O3S/c1-5-28-25(33)30-26-29-21-15-19(8-9-22(21)34-26)20-13-16(2)23(17(3)14-20)18-7-6-11-27(4,12-10-18)24(31)32/h8-9,13-15,18H,5-7,10-12H2,1-4H3,(H,31,32)(H2,28,29,30,33)
InChIKeyRSDQEPJDPAMMNN-UHFFFAOYSA-N
XLogP6.86
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid (CID 123993289) is 4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid is CCNC(=O)Nc1nc2cc(-c3cc(C)c(C4CCCC(C)(C(=O)O)CC4)c(C)c3)ccc2s1.
What is the InChIKey of 4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid?
The InChIKey is RSDQEPJDPAMMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-5-28-25(33)30-26-29-21-15-19(8-9-22(21)34-26)20-13-16(2)23(17(3)14-20)18-7-6-11-27(4,12-10-18)24(31)32/h8-9,13-15,18H,5-7,10-12H2,1-4H3,(H,31,32)(H2,28,29,30,33).
What are the key properties of 4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid?
4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid has a molecular weight of 479.65 g/mol, XLogP of 6.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2,6-dimethylphenyl]-1-methylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 123993289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).