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

C31H31N7O3S — CID 155343643

IUPAC[6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3ccc4nnsc4c3)ccc2n1)N1CCC(n2cccn2)CC1
InChIInChI=1S/C31H31N7O3S/c39-30(36-12-2-1-3-13-36)25-19-28(31(40)37-15-9-22(10-16-37)38-14-4-11-32-38)33-26-8-6-23(18-24(25)26)41-20-21-5-7-27-29(17-21)42-35-34-27/h4-8,11,14,17-19,22H,1-3,9-10,12-13,15-16,20H2
InChIKeyVSPCNMRRXYHRRS-UHFFFAOYSA-N
MW581.70 g/mol
LogP5.12
Rot. Bonds6

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

[6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone (PubChem CID 155343643) has the molecular formula C31H31N7O3S and a molecular weight of 581.70 g/mol. Its IUPAC name is [6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
PubChem CID155343643
Molecular FormulaC31H31N7O3S
Molecular Weight581.70 g/mol
Exact Mass581.22
IUPAC Name[6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3ccc4nnsc4c3)ccc2n1)N1CCC(n2cccn2)CC1
InChIInChI=1S/C31H31N7O3S/c39-30(36-12-2-1-3-13-36)25-19-28(31(40)37-15-9-22(10-16-37)38-14-4-11-32-38)33-26-8-6-23(18-24(25)26)41-20-21-5-7-27-29(17-21)42-35-34-27/h4-8,11,14,17-19,22H,1-3,9-10,12-13,15-16,20H2
InChIKeyVSPCNMRRXYHRRS-UHFFFAOYSA-N
XLogP5.12
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone (CID 155343643) is [6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone is O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3ccc4nnsc4c3)ccc2n1)N1CCC(n2cccn2)CC1.
What is the InChIKey of [6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is VSPCNMRRXYHRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3S/c39-30(36-12-2-1-3-13-36)25-19-28(31(40)37-15-9-22(10-16-37)38-14-4-11-32-38)33-26-8-6-23(18-24(25)26)41-20-21-5-7-27-29(17-21)42-35-34-27/h4-8,11,14,17-19,22H,1-3,9-10,12-13,15-16,20H2.
What are the key properties of [6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?
[6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 581.70 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,2,3-benzothiadiazol-6-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 155343643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).