N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide

C23H24FN5O3S — CID 52946310

IUPACN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCC(C)(C)CN(C2=NS(=O)(=O)c3cc(F)ccc32)c2ccccc2)c1
InChIInChI=1S/C23H24FN5O3S/c1-23(2,13-25-22(30)19-12-28(3)15-26-19)14-29(17-7-5-4-6-8-17)21-18-10-9-16(24)11-20(18)33(31,32)27-21/h4-12,15H,13-14H2,1-3H3,(H,25,30)
InChIKeyJPZVPWVQRYHHBM-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.97
Rot. Bonds6

About N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide

N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide (PubChem CID 52946310) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide
PubChem CID52946310
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCC(C)(C)CN(C2=NS(=O)(=O)c3cc(F)ccc32)c2ccccc2)c1
InChIInChI=1S/C23H24FN5O3S/c1-23(2,13-25-22(30)19-12-28(3)15-26-19)14-29(17-7-5-4-6-8-17)21-18-10-9-16(24)11-20(18)33(31,32)27-21/h4-12,15H,13-14H2,1-3H3,(H,25,30)
InChIKeyJPZVPWVQRYHHBM-UHFFFAOYSA-N
XLogP2.97
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide (CID 52946310) is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NCC(C)(C)CN(C2=NS(=O)(=O)c3cc(F)ccc32)c2ccccc2)c1.
What is the InChIKey of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide?
The InChIKey is JPZVPWVQRYHHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-23(2,13-25-22(30)19-12-28(3)15-26-19)14-29(17-7-5-4-6-8-17)21-18-10-9-16(24)11-20(18)33(31,32)27-21/h4-12,15H,13-14H2,1-3H3,(H,25,30).
What are the key properties of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide?
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 52946310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).