6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone

C59H54FN11O7S2 — CID 167588786

IUPAC6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone
SMILESO=C(O)c1cc(C(=O)N2CCC(n3cccn3)CC2)nc2ccc(OCc3nc4ccccc4s3)cc12.O=C(c1cc(C(=O)N2CCC(F)CC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cccn2)CC1
InChIInChI=1S/C32H31FN6O3S.C27H23N5O4S/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;33-26(31-12-8-17(9-13-31)32-11-3-10-28-32)23-15-20(27(34)35)19-14-18(6-7-21(19)29-23)36-16-25-30-22-4-1-2-5-24(22)37-25/h1-7,12-13,18-19,21-22H,8-11,14-17,20H2;1-7,10-11,14-15,17H,8-9,12-13,16H2,(H,34,35)
InChIKeyIDPHHTPKOJWIND-UHFFFAOYSA-N
MW1112.28 g/mol
LogP10.47
Rot. Bonds12

About 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone

6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone (PubChem CID 167588786) has the molecular formula C59H54FN11O7S2 and a molecular weight of 1112.28 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone
PubChem CID167588786
Molecular FormulaC59H54FN11O7S2
Molecular Weight1112.28 g/mol
Exact Mass1111.36
IUPAC Name6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone
SMILESO=C(O)c1cc(C(=O)N2CCC(n3cccn3)CC2)nc2ccc(OCc3nc4ccccc4s3)cc12.O=C(c1cc(C(=O)N2CCC(F)CC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cccn2)CC1
InChIInChI=1S/C32H31FN6O3S.C27H23N5O4S/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;33-26(31-12-8-17(9-13-31)32-11-3-10-28-32)23-15-20(27(34)35)19-14-18(6-7-21(19)29-23)36-16-25-30-22-4-1-2-5-24(22)37-25/h1-7,12-13,18-19,21-22H,8-11,14-17,20H2;1-7,10-11,14-15,17H,8-9,12-13,16H2,(H,34,35)
InChIKeyIDPHHTPKOJWIND-UHFFFAOYSA-N
XLogP10.47
TPSA203.89 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.28
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone with MolForge

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Related Compounds

[6-(1,3-Benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone
CID 155343613
[6-(1,3-Benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 155343648
[6-(1,3-Benzothiazol-2-ylmethoxy)-2-[4-(4-fluoropyrazol-1-yl)piperidine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone
CID 164830129
[6-(1,3-Benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone
CID 164830139
[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(3,3-difluorobutan-2-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2-fluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(4-methylpyrazol-1-yl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-methylsulfonylpiperazine-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
CID 167565088
[6-(1,3-Benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 175753952
6-(1,3-Benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid
CID 155343608
(4-Aminopiperidin-1-yl)-[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]methanone
CID 155355944
5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-benzyl-7,7-dimethyl-2-(phenoxymethyl)-6H-pyrazolo[1,5-a]pyrazin-4-one;5-benzyl-2-[(4-fluorophenoxy)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-benzyl-2-[(3-isocyanophenoxy)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-benzyl-2-[(3-methylphenoxy)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 157563819
5-(1,3-Benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(1,3-benzoxazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(isoquinolin-1-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(phenoxymethyl)-5-(quinolin-8-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 158885072
2-Tert-butyl-1,3-dimethylpyridin-1-ium;4-tert-butyl-1,2-dimethylpyridin-1-ium;2-tert-butyl-3,5-dimethyl-1,3,4-thiadiazol-3-ium;2-tert-butyl-6-methoxy-1-methylquinolin-1-ium;2-tert-butyl-3-methyl-1,3-benzothiazol-3-ium;2-tert-butyl-3-methyl-1,3-benzoxazol-3-ium;4-tert-butyl-1-methyl-2-(4-methyl-2-pyridinyl)pyridin-1-ium;2-tert-butyl-1-methylpyridin-1-ium;bis(4-tert-butyl-1-methylpyridin-1-ium);2-tert-butyl-1-methylquinolin-1-ium;4-tert-butyl-1-methylquinolin-1-ium;4-tert-butyl-1-phenylpyridin-1-ium;4-tert-butyl-1-propan-2-ylpyridin-1-ium;2-tert-butyl-1,3,3-trimethylindol-1-ium
CID 161694888
6-(1,3-benzothiazol-2-ylmethoxy)-N-cyclopropyl-N-methyl-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxamide
CID 164830095

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone?
The IUPAC name of 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone (CID 167588786) is 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone is O=C(O)c1cc(C(=O)N2CCC(n3cccn3)CC2)nc2ccc(OCc3nc4ccccc4s3)cc12.O=C(c1cc(C(=O)N2CCC(F)CC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cccn2)CC1.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone?
The InChIKey is IDPHHTPKOJWIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3S.C27H23N5O4S/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;33-26(31-12-8-17(9-13-31)32-11-3-10-28-32)23-15-20(27(34)35)19-14-18(6-7-21(19)29-23)36-16-25-30-22-4-1-2-5-24(22)37-25/h1-7,12-13,18-19,21-22H,8-11,14-17,20H2;1-7,10-11,14-15,17H,8-9,12-13,16H2,(H,34,35).
What are the key properties of 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone?
6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone has a molecular weight of 1112.28 g/mol, XLogP of 10.47, 12 rotatable bonds, 1 hydrogen bond donors, and 16 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)quinoline-4-carboxylic acid;[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(4-fluoropiperidin-1-yl)methanone is sourced from PubChem (CID 167588786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).