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

C25H31FN4O3S — CID 52944866

IUPACN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylpiperidine-2-carboxamide
SMILESCN1CCCCC1C(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C25H31FN4O3S/c1-25(2,16-27-24(31)21-11-7-8-14-29(21)3)17-30(19-9-5-4-6-10-19)23-20-13-12-18(26)15-22(20)34(32,33)28-23/h4-6,9-10,12-13,15,21H,7-8,11,14,16-17H2,1-3H3,(H,27,31)
InChIKeyVADPIXJEWZFGMG-UHFFFAOYSA-N
MW486.61 g/mol
LogP3.41
Rot. Bonds6

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

N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylpiperidine-2-carboxamide (PubChem CID 52944866) has the molecular formula C25H31FN4O3S and a molecular weight of 486.61 g/mol. Its IUPAC name is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylpiperidine-2-carboxamide
PubChem CID52944866
Molecular FormulaC25H31FN4O3S
Molecular Weight486.61 g/mol
Exact Mass486.21
IUPAC NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylpiperidine-2-carboxamide
SMILESCN1CCCCC1C(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C25H31FN4O3S/c1-25(2,16-27-24(31)21-11-7-8-14-29(21)3)17-30(19-9-5-4-6-10-19)23-20-13-12-18(26)15-22(20)34(32,33)28-23/h4-6,9-10,12-13,15,21H,7-8,11,14,16-17H2,1-3H3,(H,27,31)
InChIKeyVADPIXJEWZFGMG-UHFFFAOYSA-N
XLogP3.41
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methylpiperidine-2-carboxamide?
The IUPAC name of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylpiperidine-2-carboxamide (CID 52944866) is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylpiperidine-2-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-methylpiperidine-2-carboxamide?
The canonical SMILES for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylpiperidine-2-carboxamide is CN1CCCCC1C(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1.
What is the InChIKey of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylpiperidine-2-carboxamide?
The InChIKey is VADPIXJEWZFGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3S/c1-25(2,16-27-24(31)21-11-7-8-14-29(21)3)17-30(19-9-5-4-6-10-19)23-20-13-12-18(26)15-22(20)34(32,33)28-23/h4-6,9-10,12-13,15,21H,7-8,11,14,16-17H2,1-3H3,(H,27,31).
What are the key properties of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylpiperidine-2-carboxamide?
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylpiperidine-2-carboxamide has a molecular weight of 486.61 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylpiperidine-2-carboxamide is sourced from PubChem (CID 52944866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).