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

C35H32N6O3S — CID 155343631

IUPAC1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4ccc5snnc5c4)ccc3n2)CC1
InChIInChI=1S/C35H32N6O3S/c36-23-35(25-7-3-1-4-8-25)13-17-41(18-14-35)34(43)31-21-28(33(42)40-15-5-2-6-16-40)27-20-26(10-11-29(27)37-31)44-22-24-9-12-32-30(19-24)38-39-45-32/h1,3-4,7-12,19-21H,2,5-6,13-18,22H2
InChIKeyMTWJCRSHCGJUDU-UHFFFAOYSA-N
MW616.75 g/mol
LogP6.14
Rot. Bonds6

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

1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 155343631) has the molecular formula C35H32N6O3S and a molecular weight of 616.75 g/mol. Its IUPAC name is 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID155343631
Molecular FormulaC35H32N6O3S
Molecular Weight616.75 g/mol
Exact Mass616.23
IUPAC Name1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4ccc5snnc5c4)ccc3n2)CC1
InChIInChI=1S/C35H32N6O3S/c36-23-35(25-7-3-1-4-8-25)13-17-41(18-14-35)34(43)31-21-28(33(42)40-15-5-2-6-16-40)27-20-26(10-11-29(27)37-31)44-22-24-9-12-32-30(19-24)38-39-45-32/h1,3-4,7-12,19-21H,2,5-6,13-18,22H2
InChIKeyMTWJCRSHCGJUDU-UHFFFAOYSA-N
XLogP6.14
TPSA112.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile (CID 155343631) is 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)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-phenylpiperidine-4-carbonitrile?
The InChIKey is MTWJCRSHCGJUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O3S/c36-23-35(25-7-3-1-4-8-25)13-17-41(18-14-35)34(43)31-21-28(33(42)40-15-5-2-6-16-40)27-20-26(10-11-29(27)37-31)44-22-24-9-12-32-30(19-24)38-39-45-32/h1,3-4,7-12,19-21H,2,5-6,13-18,22H2.
What are the key properties of 1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
1-[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 616.75 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 155343631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).