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

C22H25FN4O3S — CID 52946335

IUPAC1-amino-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(N)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C22H25FN4O3S/c1-21(2,13-25-20(28)22(24)10-11-22)14-27(16-6-4-3-5-7-16)19-17-9-8-15(23)12-18(17)31(29,30)26-19/h3-9,12H,10-11,13-14,24H2,1-2H3,(H,25,28)
InChIKeyKOHZRWIKCYLVRW-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.41
Rot. Bonds6

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

1-amino-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide (PubChem CID 52946335) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-amino-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide
PubChem CID52946335
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name1-amino-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(N)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C22H25FN4O3S/c1-21(2,13-25-20(28)22(24)10-11-22)14-27(16-6-4-3-5-7-16)19-17-9-8-15(23)12-18(17)31(29,30)26-19/h3-9,12H,10-11,13-14,24H2,1-2H3,(H,25,28)
InChIKeyKOHZRWIKCYLVRW-UHFFFAOYSA-N
XLogP2.41
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-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-amino-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide (CID 52946335) is 1-amino-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-amino-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-amino-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(N)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1.
What is the InChIKey of 1-amino-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide?
The InChIKey is KOHZRWIKCYLVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-21(2,13-25-20(28)22(24)10-11-22)14-27(16-6-4-3-5-7-16)19-17-9-8-15(23)12-18(17)31(29,30)26-19/h3-9,12H,10-11,13-14,24H2,1-2H3,(H,25,28).
What are the key properties of 1-amino-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide?
1-amino-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 444.53 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-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 52946335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).