N-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide

C24H22ClN5O4S — CID 20747503

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C24H22ClN5O4S/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)30-11-13-35(33,34)14-12-30/h1-10,15,26H,11-14H2,(H,28,31)(H,27,29,32)/b26-22+
InChIKeyJQWPVEAYMTUSRV-XTCLZLMSSA-N
MW511.99 g/mol
LogP3.30
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 20747503) has the molecular formula C24H22ClN5O4S and a molecular weight of 511.99 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide
PubChem CID20747503
Molecular FormulaC24H22ClN5O4S
Molecular Weight511.99 g/mol
Exact Mass511.11
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(\c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C24H22ClN5O4S/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)30-11-13-35(33,34)14-12-30/h1-10,15,26H,11-14H2,(H,28,31)(H,27,29,32)/b26-22+
InChIKeyJQWPVEAYMTUSRV-XTCLZLMSSA-N
XLogP3.30
TPSA132.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide (CID 20747503) is N-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(\c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide?
The InChIKey is JQWPVEAYMTUSRV-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H22ClN5O4S/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)30-11-13-35(33,34)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-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 511.99 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 20747503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).