[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone

C32H31FN6O3S — CID 155343648

IUPAC[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)c(F)cc2n1)N1CCC(n2cccn2)CC1
InChIInChI=1S/C32H31FN6O3S/c33-24-19-26-22(18-28(24)42-20-30-36-25-7-2-3-8-29(25)43-30)23(31(40)37-12-4-1-5-13-37)17-27(35-26)32(41)38-15-9-21(10-16-38)39-14-6-11-34-39/h2-3,6-8,11,14,17-19,21H,1,4-5,9-10,12-13,15-16,20H2
InChIKeyVXTBDRCBZJHGSM-UHFFFAOYSA-N
MW598.70 g/mol
LogP5.86
Rot. Bonds6

About [6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone

[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone (PubChem CID 155343648) has the molecular formula C32H31FN6O3S and a molecular weight of 598.70 g/mol. Its IUPAC name is [6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
PubChem CID155343648
Molecular FormulaC32H31FN6O3S
Molecular Weight598.70 g/mol
Exact Mass598.22
IUPAC Name[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)c(F)cc2n1)N1CCC(n2cccn2)CC1
InChIInChI=1S/C32H31FN6O3S/c33-24-19-26-22(18-28(24)42-20-30-36-25-7-2-3-8-29(25)43-30)23(31(40)37-12-4-1-5-13-37)17-27(35-26)32(41)38-15-9-21(10-16-38)39-14-6-11-34-39/h2-3,6-8,11,14,17-19,21H,1,4-5,9-10,12-13,15-16,20H2
InChIKeyVXTBDRCBZJHGSM-UHFFFAOYSA-N
XLogP5.86
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.86
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)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone (CID 155343648) is [6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-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)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone is O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)c(F)cc2n1)N1CCC(n2cccn2)CC1.
What is the InChIKey of [6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is VXTBDRCBZJHGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3S/c33-24-19-26-22(18-28(24)42-20-30-36-25-7-2-3-8-29(25)43-30)23(31(40)37-12-4-1-5-13-37)17-27(35-26)32(41)38-15-9-21(10-16-38)39-14-6-11-34-39/h2-3,6-8,11,14,17-19,21H,1,4-5,9-10,12-13,15-16,20H2.
What are the key properties of [6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
[6-(1,3-benzothiazol-2-ylmethoxy)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 598.70 g/mol, XLogP of 5.86, 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)-7-fluoro-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 155343648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).