5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile

C22H17N5OS — CID 122578824

IUPAC5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ncccc2OC2CC(Nc3nc4ccccc4s3)C2)cn1
InChIInChI=1S/C22H17N5OS/c23-12-15-8-7-14(13-25-15)21-19(5-3-9-24-21)28-17-10-16(11-17)26-22-27-18-4-1-2-6-20(18)29-22/h1-9,13,16-17H,10-11H2,(H,26,27)
InChIKeyDVLGBNINPRKVHP-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.65
Rot. Bonds5

About 5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile

5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile (PubChem CID 122578824) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile
PubChem CID122578824
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ncccc2OC2CC(Nc3nc4ccccc4s3)C2)cn1
InChIInChI=1S/C22H17N5OS/c23-12-15-8-7-14(13-25-15)21-19(5-3-9-24-21)28-17-10-16(11-17)26-22-27-18-4-1-2-6-20(18)29-22/h1-9,13,16-17H,10-11H2,(H,26,27)
InChIKeyDVLGBNINPRKVHP-UHFFFAOYSA-N
XLogP4.65
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine
CID 58548636
N-[3-[3-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine
CID 54759359
5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine
CID 89075237
N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine
CID 58548590
N-cyclopent-3-en-1-yl-1,3-benzothiazol-2-amine
CID 115695581
3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-1-cyclopropylimidazo[4,5-b]pyridin-2-one
CID 71735448
N-(3-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 43317154
N-(3-butan-2-ylcyclobutyl)-1,3-benzothiazol-2-amine
CID 123863996
N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium
CID 90697126
N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine
CID 154077982
N-(1-pyridazin-3-ylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 167960032
5-[[5-[3-[(1R,3S)-3-aminocyclopentyl]oxy-2-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 166147969

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile (CID 122578824) is 5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile is N#Cc1ccc(-c2ncccc2OC2CC(Nc3nc4ccccc4s3)C2)cn1.
What is the InChIKey of 5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile?
The InChIKey is DVLGBNINPRKVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c23-12-15-8-7-14(13-25-15)21-19(5-3-9-24-21)28-17-10-16(11-17)26-22-27-18-4-1-2-6-20(18)29-22/h1-9,13,16-17H,10-11H2,(H,26,27).
What are the key properties of 5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile?
5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile has a molecular weight of 399.48 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-2-pyridinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 122578824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).