[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone

C22H23N5OS — CID 37001049

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1nc2c(cc1C(=O)N1CCC(c3nc4ccccc4s3)CC1)c(C)nn2C
InChIInChI=1S/C22H23N5OS/c1-13-17(12-16-14(2)25-26(3)20(16)23-13)22(28)27-10-8-15(9-11-27)21-24-18-6-4-5-7-19(18)29-21/h4-7,12,15H,8-11H2,1-3H3
InChIKeyAUMJMWHLAFANOL-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.21
Rot. Bonds2

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone (PubChem CID 37001049) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
PubChem CID37001049
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1nc2c(cc1C(=O)N1CCC(c3nc4ccccc4s3)CC1)c(C)nn2C
InChIInChI=1S/C22H23N5OS/c1-13-17(12-16-14(2)25-26(3)20(16)23-13)22(28)27-10-8-15(9-11-27)21-24-18-6-4-5-7-19(18)29-21/h4-7,12,15H,8-11H2,1-3H3
InChIKeyAUMJMWHLAFANOL-UHFFFAOYSA-N
XLogP4.21
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 37000073
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-1,3-dimethylpyrazol-4-yl)methanone
CID 51308885
1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidine-4-carboxylic acid
CID 119349284
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 134016033
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 8751835
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9218779
3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 26713373
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone
CID 17499712
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046487

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone (CID 37001049) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone is Cc1nc2c(cc1C(=O)N1CCC(c3nc4ccccc4s3)CC1)c(C)nn2C.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The InChIKey is AUMJMWHLAFANOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-13-17(12-16-14(2)25-26(3)20(16)23-13)22(28)27-10-8-15(9-11-27)21-24-18-6-4-5-7-19(18)29-21/h4-7,12,15H,8-11H2,1-3H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone has a molecular weight of 405.53 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 37001049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).