2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile

C18H16N4S — CID 70975052

IUPAC2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile
SMILESCN(c1nc2ccc(C#N)cc2s1)C1(c2ccccn2)CCC1
InChIInChI=1S/C18H16N4S/c1-22(18(8-4-9-18)16-5-2-3-10-20-16)17-21-14-7-6-13(12-19)11-15(14)23-17/h2-3,5-7,10-11H,4,8-9H2,1H3
InChIKeyMTUFPQWIDLIUQV-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.08
Rot. Bonds3

About 2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile

2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile (PubChem CID 70975052) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile
PubChem CID70975052
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile
SMILESCN(c1nc2ccc(C#N)cc2s1)C1(c2ccccn2)CCC1
InChIInChI=1S/C18H16N4S/c1-22(18(8-4-9-18)16-5-2-3-10-20-16)17-21-14-7-6-13(12-19)11-15(14)23-17/h2-3,5-7,10-11H,4,8-9H2,1H3
InChIKeyMTUFPQWIDLIUQV-UHFFFAOYSA-N
XLogP4.08
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]-1,3-benzothiazole-5-carbonitrile
CID 70974800
3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile
CID 63231223
1-(6-cyano-1,3-benzothiazol-2-yl)-1-(piperidin-4-ylmethyl)urea
CID 154395757
2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile
CID 91882986
iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
CID 160675165
N-(6-cyano-1,3-benzothiazol-2-yl)-3-(3-fluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 162380065
6-bromo-N-methyl-N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 171329025
N-methyl-N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 145410692
methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide
CID 45077325
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
N-(6-cyano-1,3-benzothiazol-2-yl)benzamide
CID 25259294

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile (CID 70975052) is 2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile is CN(c1nc2ccc(C#N)cc2s1)C1(c2ccccn2)CCC1.
What is the InChIKey of 2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile?
The InChIKey is MTUFPQWIDLIUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-22(18(8-4-9-18)16-5-2-3-10-20-16)17-21-14-7-6-13(12-19)11-15(14)23-17/h2-3,5-7,10-11H,4,8-9H2,1H3.
What are the key properties of 2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile?
2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile has a molecular weight of 320.42 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(1-pyridin-2-ylcyclobutyl)amino]-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 70975052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).