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

C23H23FN4O3S — CID 50908735

IUPAC1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide
SMILESCC(C)(CNC(=O)C1(C#N)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C23H23FN4O3S/c1-22(2,14-26-21(29)23(13-25)10-11-23)15-28(17-6-4-3-5-7-17)20-18-9-8-16(24)12-19(18)32(30,31)27-20/h3-9,12H,10-11,14-15H2,1-2H3,(H,26,29)
InChIKeyXSVYDPIWGWYQKU-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.23
Rot. Bonds6

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

1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide (PubChem CID 50908735) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide
PubChem CID50908735
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide
SMILESCC(C)(CNC(=O)C1(C#N)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C23H23FN4O3S/c1-22(2,14-26-21(29)23(13-25)10-11-23)15-28(17-6-4-3-5-7-17)20-18-9-8-16(24)12-19(18)32(30,31)27-20/h3-9,12H,10-11,14-15H2,1-2H3,(H,26,29)
InChIKeyXSVYDPIWGWYQKU-UHFFFAOYSA-N
XLogP3.23
TPSA102.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide (CID 50908735) is 1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide is CC(C)(CNC(=O)C1(C#N)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1.
What is the InChIKey of 1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide?
The InChIKey is XSVYDPIWGWYQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-22(2,14-26-21(29)23(13-25)10-11-23)15-28(17-6-4-3-5-7-17)20-18-9-8-16(24)12-19(18)32(30,31)27-20/h3-9,12H,10-11,14-15H2,1-2H3,(H,26,29).
What are the key properties of 1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide?
1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 50908735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).