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

C49H46Cl2N10O5S — CID 91148011

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCS(=O)CC1
InChIInChI=1S/C25H24ClN5O2.C24H22ClN5O3S/c26-19-12-13-22(28-16-19)30-25(33)20-6-2-3-7-21(20)29-24(32)18-10-8-17(9-11-18)23(27)31-14-4-1-5-15-31;25-18-9-10-21(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)30-11-13-34(33)14-12-30/h2-3,6-13,16,27H,1,4-5,14-15H2,(H,29,32)(H,28,30,33);1-10,15,26H,11-14H2,(H,28,31)(H,27,29,32)/b27-23-;26-22-
InChIKeyVGZCTDYWCKZOHE-KZQTZWRTSA-N
MW957.95 g/mol
LogP8.68
Rot. Bonds10

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

N-(5-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 91148011) has the molecular formula C49H46Cl2N10O5S and a molecular weight of 957.95 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
PubChem CID91148011
Molecular FormulaC49H46Cl2N10O5S
Molecular Weight957.95 g/mol
Exact Mass956.28
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCS(=O)CC1
InChIInChI=1S/C25H24ClN5O2.C24H22ClN5O3S/c26-19-12-13-22(28-16-19)30-25(33)20-6-2-3-7-21(20)29-24(32)18-10-8-17(9-11-18)23(27)31-14-4-1-5-15-31;25-18-9-10-21(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)30-11-13-34(33)14-12-30/h2-3,6-13,16,27H,1,4-5,14-15H2,(H,29,32)(H,28,30,33);1-10,15,26H,11-14H2,(H,28,31)(H,27,29,32)/b27-23-;26-22-
InChIKeyVGZCTDYWCKZOHE-KZQTZWRTSA-N
XLogP8.68
TPSA213.43 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.95
LogP ≤ 58.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide (CID 91148011) is N-(5-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCS(=O)CC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?
The InChIKey is VGZCTDYWCKZOHE-KZQTZWRTSA-N. The full InChI is InChI=1S/C25H24ClN5O2.C24H22ClN5O3S/c26-19-12-13-22(28-16-19)30-25(33)20-6-2-3-7-21(20)29-24(32)18-10-8-17(9-11-18)23(27)31-14-4-1-5-15-31;25-18-9-10-21(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)30-11-13-34(33)14-12-30/h2-3,6-13,16,27H,1,4-5,14-15H2,(H,29,32)(H,28,30,33);1-10,15,26H,11-14H2,(H,28,31)(H,27,29,32)/b27-23-;26-22-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 957.95 g/mol, XLogP of 8.68, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(1-oxo-1,4-thiazinane-4-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 91148011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).