4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one

C17H18N4OS — CID 86859573

IUPAC4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1CCc2[nH]ncc2C1
InChIInChI=1S/C17H18N4OS/c22-17(21-9-8-13-12(11-21)10-18-20-13)7-3-6-16-19-14-4-1-2-5-15(14)23-16/h1-2,4-5,10H,3,6-9,11H2,(H,18,20)
InChIKeyVFKNTTPWRBWXRJ-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.93
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one

4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one (PubChem CID 86859573) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
PubChem CID86859573
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1CCc2[nH]ncc2C1
InChIInChI=1S/C17H18N4OS/c22-17(21-9-8-13-12(11-21)10-18-20-13)7-3-6-16-19-14-4-1-2-5-15(14)23-16/h1-2,4-5,10H,3,6-9,11H2,(H,18,20)
InChIKeyVFKNTTPWRBWXRJ-UHFFFAOYSA-N
XLogP2.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 71856956
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
4-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one
CID 38490766
4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502992
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 110243536
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one (CID 86859573) is 4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one is O=C(CCCc1nc2ccccc2s1)N1CCc2[nH]ncc2C1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The InChIKey is VFKNTTPWRBWXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c22-17(21-9-8-13-12(11-21)10-18-20-13)7-3-6-16-19-14-4-1-2-5-15(14)23-16/h1-2,4-5,10H,3,6-9,11H2,(H,18,20).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one has a molecular weight of 326.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one is sourced from PubChem (CID 86859573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).