2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide

C25H23FIN5O2S — CID 89387203

IUPAC2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(CI)cn2)c(F)c1)N1CCSCC1
InChIInChI=1S/C25H23FIN5O2S/c26-20-13-17(23(28)32-9-11-35-12-10-32)6-7-18(20)24(33)30-21-4-2-1-3-19(21)25(34)31-22-8-5-16(14-27)15-29-22/h1-8,13,15,28H,9-12,14H2,(H,30,33)(H,29,31,34)/b28-23-
InChIKeyUVRDHHZEZDOZCD-NFFVHWSESA-N
MW603.46 g/mol
LogP5.03
Rot. Bonds6

About 2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide

2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide (PubChem CID 89387203) has the molecular formula C25H23FIN5O2S and a molecular weight of 603.46 g/mol. Its IUPAC name is 2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide
PubChem CID89387203
Molecular FormulaC25H23FIN5O2S
Molecular Weight603.46 g/mol
Exact Mass603.06
IUPAC Name2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(CI)cn2)c(F)c1)N1CCSCC1
InChIInChI=1S/C25H23FIN5O2S/c26-20-13-17(23(28)32-9-11-35-12-10-32)6-7-18(20)24(33)30-21-4-2-1-3-19(21)25(34)31-22-8-5-16(14-27)15-29-22/h1-8,13,15,28H,9-12,14H2,(H,30,33)(H,29,31,34)/b28-23-
InChIKeyUVRDHHZEZDOZCD-NFFVHWSESA-N
XLogP5.03
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.46
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 89305448
CID 89305448
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
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
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 159635718
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-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728050
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
5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18727864

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide?
The IUPAC name of 2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide (CID 89387203) is 2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide?
The canonical SMILES for 2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(CI)cn2)c(F)c1)N1CCSCC1.
What is the InChIKey of 2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide?
The InChIKey is UVRDHHZEZDOZCD-NFFVHWSESA-N. The full InChI is InChI=1S/C25H23FIN5O2S/c26-20-13-17(23(28)32-9-11-35-12-10-32)6-7-18(20)24(33)30-21-4-2-1-3-19(21)25(34)31-22-8-5-16(14-27)15-29-22/h1-8,13,15,28H,9-12,14H2,(H,30,33)(H,29,31,34)/b28-23-.
What are the key properties of 2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide?
2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide has a molecular weight of 603.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide is sourced from PubChem (CID 89387203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).