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

C24H21ClFN5O2S — CID 18727964

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCSCC1
InChIInChI=1S/C24H21ClFN5O2S/c25-16-6-8-21(28-14-16)30-24(33)18-3-1-2-4-20(18)29-23(32)17-7-5-15(13-19(17)26)22(27)31-9-11-34-12-10-31/h1-8,13-14,27H,9-12H2,(H,29,32)(H,28,30,33)/b27-22-
InChIKeyDJAMDBMDLJAGCX-QYQHSDTDSA-N
MW497.98 g/mol
LogP4.75
Rot. Bonds5

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

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide (PubChem CID 18727964) has the molecular formula C24H21ClFN5O2S and a molecular weight of 497.98 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide
PubChem CID18727964
Molecular FormulaC24H21ClFN5O2S
Molecular Weight497.98 g/mol
Exact Mass497.11
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCSCC1
InChIInChI=1S/C24H21ClFN5O2S/c25-16-6-8-21(28-14-16)30-24(33)18-3-1-2-4-20(18)29-23(32)17-7-5-15(13-19(17)26)22(27)31-9-11-34-12-10-31/h1-8,13-14,27H,9-12H2,(H,29,32)(H,28,30,33)/b27-22-
InChIKeyDJAMDBMDLJAGCX-QYQHSDTDSA-N
XLogP4.75
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.75
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-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide (CID 18727964) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCSCC1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide?
The InChIKey is DJAMDBMDLJAGCX-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H21ClFN5O2S/c25-16-6-8-21(28-14-16)30-24(33)18-3-1-2-4-20(18)29-23(32)17-7-5-15(13-19(17)26)22(27)31-9-11-34-12-10-31/h1-8,13-14,27H,9-12H2,(H,29,32)(H,28,30,33)/b27-22-.
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide has a molecular weight of 497.98 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide is sourced from PubChem (CID 18727964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).