N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide

C28H26N6O2S2 — CID 145477587

IUPACN-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide
SMILESCN(c1ccccc1NC=O)C1CCN(Sc2ccc(Sc3cccc4cccnc34)c3nonc23)CC1
InChIInChI=1S/C28H26N6O2S2/c1-33(22-9-3-2-8-21(22)30-18-35)20-13-16-34(17-14-20)38-25-12-11-24(27-28(25)32-36-31-27)37-23-10-4-6-19-7-5-15-29-26(19)23/h2-12,15,18,20H,13-14,16-17H2,1H3,(H,30,35)
InChIKeyLLVBNGPZWXCJGK-UHFFFAOYSA-N
MW542.69 g/mol
LogP6.10
Rot. Bonds8

About N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide

N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide (PubChem CID 145477587) has the molecular formula C28H26N6O2S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide.

Molecular Properties

Compound NameN-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide
PubChem CID145477587
Molecular FormulaC28H26N6O2S2
Molecular Weight542.69 g/mol
Exact Mass542.16
IUPAC NameN-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide
SMILESCN(c1ccccc1NC=O)C1CCN(Sc2ccc(Sc3cccc4cccnc34)c3nonc23)CC1
InChIInChI=1S/C28H26N6O2S2/c1-33(22-9-3-2-8-21(22)30-18-35)20-13-16-34(17-14-20)38-25-12-11-24(27-28(25)32-36-31-27)37-23-10-4-6-19-7-5-15-29-26(19)23/h2-12,15,18,20H,13-14,16-17H2,1H3,(H,30,35)
InChIKeyLLVBNGPZWXCJGK-UHFFFAOYSA-N
XLogP6.10
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide?
The IUPAC name of N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide (CID 145477587) is N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide.
What is the SMILES notation for N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide?
The canonical SMILES for N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide is CN(c1ccccc1NC=O)C1CCN(Sc2ccc(Sc3cccc4cccnc34)c3nonc23)CC1.
What is the InChIKey of N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide?
The InChIKey is LLVBNGPZWXCJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S2/c1-33(22-9-3-2-8-21(22)30-18-35)20-13-16-34(17-14-20)38-25-12-11-24(27-28(25)32-36-31-27)37-23-10-4-6-19-7-5-15-29-26(19)23/h2-12,15,18,20H,13-14,16-17H2,1H3,(H,30,35).
What are the key properties of N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide?
N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide has a molecular weight of 542.69 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide is sourced from PubChem (CID 145477587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).