(4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone

C32H33N7O3S — CID 155355944

IUPAC(4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone
SMILESNC1CCN(C(=O)c2cc(C(=O)N3CCC(n4cccn4)CC3)nc3ccc(OCc4nc5ccccc5s4)cc23)CC1
InChIInChI=1S/C32H33N7O3S/c33-21-8-14-37(15-9-21)31(40)25-19-28(32(41)38-16-10-22(11-17-38)39-13-3-12-34-39)35-26-7-6-23(18-24(25)26)42-20-30-36-27-4-1-2-5-29(27)43-30/h1-7,12-13,18-19,21-22H,8-11,14-17,20,33H2
InChIKeyKTKMKMNIBQHXQS-UHFFFAOYSA-N
MW595.73 g/mol
LogP4.66
Rot. Bonds6

About (4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone

(4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone (PubChem CID 155355944) has the molecular formula C32H33N7O3S and a molecular weight of 595.73 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone
PubChem CID155355944
Molecular FormulaC32H33N7O3S
Molecular Weight595.73 g/mol
Exact Mass595.24
IUPAC Name(4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone
SMILESNC1CCN(C(=O)c2cc(C(=O)N3CCC(n4cccn4)CC3)nc3ccc(OCc4nc5ccccc5s4)cc23)CC1
InChIInChI=1S/C32H33N7O3S/c33-21-8-14-37(15-9-21)31(40)25-19-28(32(41)38-16-10-22(11-17-38)39-13-3-12-34-39)35-26-7-6-23(18-24(25)26)42-20-30-36-27-4-1-2-5-29(27)43-30/h1-7,12-13,18-19,21-22H,8-11,14-17,20,33H2
InChIKeyKTKMKMNIBQHXQS-UHFFFAOYSA-N
XLogP4.66
TPSA119.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.73
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone (CID 155355944) is (4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone is NC1CCN(C(=O)c2cc(C(=O)N3CCC(n4cccn4)CC3)nc3ccc(OCc4nc5ccccc5s4)cc23)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone?
The InChIKey is KTKMKMNIBQHXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3S/c33-21-8-14-37(15-9-21)31(40)25-19-28(32(41)38-16-10-22(11-17-38)39-13-3-12-34-39)35-26-7-6-23(18-24(25)26)42-20-30-36-27-4-1-2-5-29(27)43-30/h1-7,12-13,18-19,21-22H,8-11,14-17,20,33H2.
What are the key properties of (4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone?
(4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone has a molecular weight of 595.73 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone is sourced from PubChem (CID 155355944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).