[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone

C27H27N5O2S — CID 46689823

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCC(c4nc5ccccc5o4)CC3)c3cnn(C(C)C)c3n2)s1
InChIInChI=1S/C27H27N5O2S/c1-16(2)32-25-20(15-28-32)19(14-22(29-25)24-9-8-17(3)35-24)27(33)31-12-10-18(11-13-31)26-30-21-6-4-5-7-23(21)34-26/h4-9,14-16,18H,10-13H2,1-3H3
InChIKeyOXOJUCDTWZSYIV-UHFFFAOYSA-N
MW485.61 g/mol
LogP6.21
Rot. Bonds4

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone (PubChem CID 46689823) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone
PubChem CID46689823
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCC(c4nc5ccccc5o4)CC3)c3cnn(C(C)C)c3n2)s1
InChIInChI=1S/C27H27N5O2S/c1-16(2)32-25-20(15-28-32)19(14-22(29-25)24-9-8-17(3)35-24)27(33)31-12-10-18(11-13-31)26-30-21-6-4-5-7-23(21)34-26/h4-9,14-16,18H,10-13H2,1-3H3
InChIKeyOXOJUCDTWZSYIV-UHFFFAOYSA-N
XLogP6.21
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 46689804
1-[4-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 34840164
[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 46507989
(4-fluorophenyl)-[4-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-1-yl]methanone
CID 46579658
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 120656628
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone;dihydrochloride
CID 120656627
1-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 55494119
(4-aminopiperidin-1-yl)-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride
CID 119372936
(6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39580979
[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-benzoxazol-2-yl)piperidin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 31187490
1-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-4-carboxamide
CID 32978575

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone (CID 46689823) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCC(c4nc5ccccc5o4)CC3)c3cnn(C(C)C)c3n2)s1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone?
The InChIKey is OXOJUCDTWZSYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-16(2)32-25-20(15-28-32)19(14-22(29-25)24-9-8-17(3)35-24)27(33)31-12-10-18(11-13-31)26-30-21-6-4-5-7-23(21)34-26/h4-9,14-16,18H,10-13H2,1-3H3.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone has a molecular weight of 485.61 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 46689823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).