N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane

C26H29ClN4OS — CID 159635718

IUPACN-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane
SMILESC.[H]/N=C(/c1ccc(CCc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1
InChIInChI=1S/C25H25ClN4OS.CH4/c26-21-11-12-23(28-17-21)29-25(31)22-4-2-1-3-19(22)8-5-18-6-9-20(10-7-18)24(27)30-13-15-32-16-14-30;/h1-4,6-7,9-12,17,27H,5,8,13-16H2,(H,28,29,31);1H4/b27-24-;
InChIKeyMPSGUAWFTWZKKR-XLKZBTFOSA-N
MW481.07 g/mol
LogP5.78
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane

N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane (PubChem CID 159635718) has the molecular formula C26H29ClN4OS and a molecular weight of 481.07 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane
PubChem CID159635718
Molecular FormulaC26H29ClN4OS
Molecular Weight481.07 g/mol
Exact Mass480.18
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane
SMILESC.[H]/N=C(/c1ccc(CCc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1
InChIInChI=1S/C25H25ClN4OS.CH4/c26-21-11-12-23(28-17-21)29-25(31)22-4-2-1-3-19(22)8-5-18-6-9-20(10-7-18)24(27)30-13-15-32-16-14-30;/h1-4,6-7,9-12,17,27H,5,8,13-16H2,(H,28,29,31);1H4/b27-24-;
InChIKeyMPSGUAWFTWZKKR-XLKZBTFOSA-N
XLogP5.78
TPSA69.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.07
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 161013307
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-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane
CID 160520067
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
2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide
CID 89387203
N-(5-chloro-2-pyridinyl)-2-[2-(4-ethanimidoylphenyl)ethyl]-5-fluorobenzamide;methane
CID 161034320
5-chloro-N-(5-chloro-2-pyridinyl)-3-methyl-2-[[4-(piperidine-1-carboximidoyl)phenyl]methylamino]benzamide
CID 59089793
2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane
CID 159242474
2-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
CID 158769456
CID 89305448
CID 89305448
N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 162097607
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane (CID 159635718) is N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane is C.[H]/N=C(/c1ccc(CCc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane?
The InChIKey is MPSGUAWFTWZKKR-XLKZBTFOSA-N. The full InChI is InChI=1S/C25H25ClN4OS.CH4/c26-21-11-12-23(28-17-21)29-25(31)22-4-2-1-3-19(22)8-5-18-6-9-20(10-7-18)24(27)30-13-15-32-16-14-30;/h1-4,6-7,9-12,17,27H,5,8,13-16H2,(H,28,29,31);1H4/b27-24-;.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane?
N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane has a molecular weight of 481.07 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane is sourced from PubChem (CID 159635718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).