N-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide

C24H22BrN5O2S — CID 18728051

IUPACN-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCSCC1
InChIInChI=1S/C24H22BrN5O2S/c25-18-9-10-21(27-15-18)29-24(32)19-3-1-2-4-20(19)28-23(31)17-7-5-16(6-8-17)22(26)30-11-13-33-14-12-30/h1-10,15,26H,11-14H2,(H,28,31)(H,27,29,32)/b26-22-
InChIKeyZDPGKOBZLSCNAC-ROMGYVFFSA-N
MW524.44 g/mol
LogP4.72
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide

N-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 18728051) has the molecular formula C24H22BrN5O2S and a molecular weight of 524.44 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide
PubChem CID18728051
Molecular FormulaC24H22BrN5O2S
Molecular Weight524.44 g/mol
Exact Mass523.07
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCSCC1
InChIInChI=1S/C24H22BrN5O2S/c25-18-9-10-21(27-15-18)29-24(32)19-3-1-2-4-20(19)28-23(31)17-7-5-16(6-8-17)22(26)30-11-13-33-14-12-30/h1-10,15,26H,11-14H2,(H,28,31)(H,27,29,32)/b26-22-
InChIKeyZDPGKOBZLSCNAC-ROMGYVFFSA-N
XLogP4.72
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide (CID 18728051) is N-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCSCC1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide?
The InChIKey is ZDPGKOBZLSCNAC-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H22BrN5O2S/c25-18-9-10-21(27-15-18)29-24(32)19-3-1-2-4-20(19)28-23(31)17-7-5-16(6-8-17)22(26)30-11-13-33-14-12-30/h1-10,15,26H,11-14H2,(H,28,31)(H,27,29,32)/b26-22-.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide?
N-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 524.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18728051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).