CID 89305448

C24H21BFN5O2S — CID 89305448

IUPAC—
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc([B])cn2)c(F)c1)N1CCSCC1
InChIInChI=1S/C24H21BFN5O2S/c25-16-6-8-21(28-14-16)30-24(33)18-3-1-2-4-20(18)29-23(32)17-7-5-15(13-19(17)26)22(27)31-9-11-34-12-10-31/h1-8,13-14,27H,9-12H2,(H,29,32)(H,28,30,33)/b27-22-
InChIKeyWHTAIPCIVKFWJX-QYQHSDTDSA-N
MW473.34 g/mol
LogP2.89
Rot. Bonds5

About CID 89305448

CID 89305448 (PubChem CID 89305448) has the molecular formula C24H21BFN5O2S and a molecular weight of 473.34 g/mol.

Molecular Properties

Compound NameCID 89305448
PubChem CID89305448
Molecular FormulaC24H21BFN5O2S
Molecular Weight473.34 g/mol
Exact Mass473.15
IUPAC Name—
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc([B])cn2)c(F)c1)N1CCSCC1
InChIInChI=1S/C24H21BFN5O2S/c25-16-6-8-21(28-14-16)30-24(33)18-3-1-2-4-20(18)29-23(32)17-7-5-15(13-19(17)26)22(27)31-9-11-34-12-10-31/h1-8,13-14,27H,9-12H2,(H,29,32)(H,28,30,33)/b27-22-
InChIKeyWHTAIPCIVKFWJX-QYQHSDTDSA-N
XLogP2.89
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide
CID 89387203
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide
CID 158752866
CID 89063515
CID 89063515
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
CID 160964311
N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide
CID 162052447
N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728050
N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 159635718
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10206282
N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide
CID 10230352
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide
CID 59089751

Frequently Asked Questions

What is the IUPAC name of CID 89305448?
The IUPAC name of CID 89305448 (CID 89305448) is not available.
What is the SMILES notation for CID 89305448?
The canonical SMILES for CID 89305448 is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc([B])cn2)c(F)c1)N1CCSCC1.
What is the InChIKey of CID 89305448?
The InChIKey is WHTAIPCIVKFWJX-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H21BFN5O2S/c25-16-6-8-21(28-14-16)30-24(33)18-3-1-2-4-20(18)29-23(32)17-7-5-15(13-19(17)26)22(27)31-9-11-34-12-10-31/h1-8,13-14,27H,9-12H2,(H,29,32)(H,28,30,33)/b27-22-.
What are the key properties of CID 89305448?
CID 89305448 has a molecular weight of 473.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89305448 is sourced from PubChem (CID 89305448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).