6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide

C31H30N6O3S — CID 164830095

IUPAC6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide
SMILESCN(C(=O)c1cc(C(=O)N2CCC(n3cccn3)CC2)nc2ccc(OCc3nc4ccccc4s3)cc12)C1CC1
InChIInChI=1S/C31H30N6O3S/c1-35(20-7-8-20)30(38)24-18-27(31(39)36-15-11-21(12-16-36)37-14-4-13-32-37)33-25-10-9-22(17-23(24)25)40-19-29-34-26-5-2-3-6-28(26)41-29/h2-6,9-10,13-14,17-18,20-21H,7-8,11-12,15-16,19H2,1H3
InChIKeyHTVTXJHBJFPAHC-UHFFFAOYSA-N
MW566.69 g/mol
LogP5.33
Rot. Bonds7

About 6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide

6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide (PubChem CID 164830095) has the molecular formula C31H30N6O3S and a molecular weight of 566.69 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide
PubChem CID164830095
Molecular FormulaC31H30N6O3S
Molecular Weight566.69 g/mol
Exact Mass566.21
IUPAC Name6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide
SMILESCN(C(=O)c1cc(C(=O)N2CCC(n3cccn3)CC2)nc2ccc(OCc3nc4ccccc4s3)cc12)C1CC1
InChIInChI=1S/C31H30N6O3S/c1-35(20-7-8-20)30(38)24-18-27(31(39)36-15-11-21(12-16-36)37-14-4-13-32-37)33-25-10-9-22(17-23(24)25)40-19-29-34-26-5-2-3-6-28(26)41-29/h2-6,9-10,13-14,17-18,20-21H,7-8,11-12,15-16,19H2,1H3
InChIKeyHTVTXJHBJFPAHC-UHFFFAOYSA-N
XLogP5.33
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide (CID 164830095) is 6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide is CN(C(=O)c1cc(C(=O)N2CCC(n3cccn3)CC2)nc2ccc(OCc3nc4ccccc4s3)cc12)C1CC1.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide?
The InChIKey is HTVTXJHBJFPAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3S/c1-35(20-7-8-20)30(38)24-18-27(31(39)36-15-11-21(12-16-36)37-14-4-13-32-37)33-25-10-9-22(17-23(24)25)40-19-29-34-26-5-2-3-6-28(26)41-29/h2-6,9-10,13-14,17-18,20-21H,7-8,11-12,15-16,19H2,1H3.
What are the key properties of 6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide?
6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide has a molecular weight of 566.69 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide is sourced from PubChem (CID 164830095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).