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

C32H32N6O3S — CID 164830110

IUPAC[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cccn2)CC1
InChIInChI=1S/C32H32N6O3S/c39-31(36-14-4-1-5-15-36)25-20-28(32(40)37-17-11-22(12-18-37)38-16-6-13-33-38)34-26-10-9-23(19-24(25)26)41-21-30-35-27-7-2-3-8-29(27)42-30/h2-3,6-10,13,16,19-20,22H,1,4-5,11-12,14-15,17-18,21H2
InChIKeyRWYYNICHTBYPNN-UHFFFAOYSA-N
MW580.71 g/mol
LogP5.72
Rot. Bonds6

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

[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone (PubChem CID 164830110) has the molecular formula C32H32N6O3S and a molecular weight of 580.71 g/mol. Its IUPAC name is [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
PubChem CID164830110
Molecular FormulaC32H32N6O3S
Molecular Weight580.71 g/mol
Exact Mass580.23
IUPAC Name[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cccn2)CC1
InChIInChI=1S/C32H32N6O3S/c39-31(36-14-4-1-5-15-36)25-20-28(32(40)37-17-11-22(12-18-37)38-16-6-13-33-38)34-26-10-9-23(19-24(25)26)41-21-30-35-27-7-2-3-8-29(27)42-30/h2-3,6-10,13,16,19-20,22H,1,4-5,11-12,14-15,17-18,21H2
InChIKeyRWYYNICHTBYPNN-UHFFFAOYSA-N
XLogP5.72
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-imidazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 155343644
[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone
CID 167565090
3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile
CID 164830152
1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone
CID 155355496
[5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 166849579
ethyl 6-[(4-chlorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carboxylate
CID 155343635
piperidin-1-yl-(2-pyridin-2-ylquinolin-4-yl)methanone
CID 13336341
4-(1,3-benzothiazol-2-ylmethoxy)-6-fluoroquinoline-2-carboxylic acid
CID 11233526
1-[7-(1,3-benzothiazol-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139802843
2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
CID 18112451
1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
CID 164830143
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(cyclopentanecarbonyl)carbamate
CID 18932218

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone (CID 164830110) is [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone is O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cccn2)CC1.
What is the InChIKey of [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is RWYYNICHTBYPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3S/c39-31(36-14-4-1-5-15-36)25-20-28(32(40)37-17-11-22(12-18-37)38-16-6-13-33-38)34-26-10-9-23(19-24(25)26)41-21-30-35-27-7-2-3-8-29(27)42-30/h2-3,6-10,13,16,19-20,22H,1,4-5,11-12,14-15,17-18,21H2.
What are the key properties of [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 580.71 g/mol, XLogP of 5.72, 6 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)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 164830110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).