1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile

C32H30N8O3S — CID 155343625

IUPAC1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile
SMILESN#CC1(n2cccn2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4ccc5snnc5c4)ccc3n2)CC1
InChIInChI=1S/C32H30N8O3S/c33-21-32(40-14-4-11-34-40)9-15-39(16-10-32)31(42)28-19-25(30(41)38-12-2-1-3-13-38)24-18-23(6-7-26(24)35-28)43-20-22-5-8-29-27(17-22)36-37-44-29/h4-8,11,14,17-19H,1-3,9-10,12-13,15-16,20H2
InChIKeyWOHURJJZGARCOS-UHFFFAOYSA-N
MW606.71 g/mol
LogP4.80
Rot. Bonds6

About 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile

1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile (PubChem CID 155343625) has the molecular formula C32H30N8O3S and a molecular weight of 606.71 g/mol. Its IUPAC name is 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile
PubChem CID155343625
Molecular FormulaC32H30N8O3S
Molecular Weight606.71 g/mol
Exact Mass606.22
IUPAC Name1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile
SMILESN#CC1(n2cccn2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4ccc5snnc5c4)ccc3n2)CC1
InChIInChI=1S/C32H30N8O3S/c33-21-32(40-14-4-11-34-40)9-15-39(16-10-32)31(42)28-19-25(30(41)38-12-2-1-3-13-38)24-18-23(6-7-26(24)35-28)43-20-22-5-8-29-27(17-22)36-37-44-29/h4-8,11,14,17-19H,1-3,9-10,12-13,15-16,20H2
InChIKeyWOHURJJZGARCOS-UHFFFAOYSA-N
XLogP4.80
TPSA130.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.71
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile (CID 155343625) is 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile is N#CC1(n2cccn2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4ccc5snnc5c4)ccc3n2)CC1.
What is the InChIKey of 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile?
The InChIKey is WOHURJJZGARCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O3S/c33-21-32(40-14-4-11-34-40)9-15-39(16-10-32)31(42)28-19-25(30(41)38-12-2-1-3-13-38)24-18-23(6-7-26(24)35-28)43-20-22-5-8-29-27(17-22)36-37-44-29/h4-8,11,14,17-19H,1-3,9-10,12-13,15-16,20H2.
What are the key properties of 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile?
1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile has a molecular weight of 606.71 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 155343625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).