2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile

C18H14F2N4S — CID 70974800

IUPAC2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile
SMILESCN(c1nc2cc(C#N)ccc2s1)C1(c2ncccc2F)CC(F)C1
InChIInChI=1S/C18H14F2N4S/c1-24(17-23-14-7-11(10-21)4-5-15(14)25-17)18(8-12(19)9-18)16-13(20)3-2-6-22-16/h2-7,12H,8-9H2,1H3
InChIKeyMNIZJBOWAGZASG-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.17
Rot. Bonds3

About 2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile

2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile (PubChem CID 70974800) has the molecular formula C18H14F2N4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile
PubChem CID70974800
Molecular FormulaC18H14F2N4S
Molecular Weight356.40 g/mol
Exact Mass356.09
IUPAC Name2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile
SMILESCN(c1nc2cc(C#N)ccc2s1)C1(c2ncccc2F)CC(F)C1
InChIInChI=1S/C18H14F2N4S/c1-24(17-23-14-7-11(10-21)4-5-15(14)25-17)18(8-12(19)9-18)16-13(20)3-2-6-22-16/h2-7,12H,8-9H2,1H3
InChIKeyMNIZJBOWAGZASG-UHFFFAOYSA-N
XLogP4.17
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile
CID 70975052
4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile
CID 70975080
2-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-1,3-thiazole-5-carboxamide
CID 67457645
4-chloro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile
CID 70974943
2-[5-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile
CID 70975072
2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 175160030
2-tert-butyl-1,3-benzothiazole-5-carbonitrile
CID 117308454
4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 18154497
[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methanamine
CID 67453255
4-[2-[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]pyrimidin-5-yl]-2,6-dimethoxypyrimidine
CID 90282549
4-cyano-N-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 162380060
1-(3-fluoro-2-pyridinyl)-3-hydroxycyclobutane-1-carbonitrile
CID 67453032

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile?
The IUPAC name of 2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile (CID 70974800) is 2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile.
What is the SMILES notation for 2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile?
The canonical SMILES for 2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile is CN(c1nc2cc(C#N)ccc2s1)C1(c2ncccc2F)CC(F)C1.
What is the InChIKey of 2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile?
The InChIKey is MNIZJBOWAGZASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4S/c1-24(17-23-14-7-11(10-21)4-5-15(14)25-17)18(8-12(19)9-18)16-13(20)3-2-6-22-16/h2-7,12H,8-9H2,1H3.
What are the key properties of 2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile?
2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile has a molecular weight of 356.40 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile is sourced from PubChem (CID 70974800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).