N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide

C22H24F2N4O3S — CID 134584117

IUPACN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide
SMILESCc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1)C(=O)N1CCSCC1
InChIInChI=1S/C22H24F2N4O3S/c1-15-4-2-3-5-18(15)28(22(31)27-10-12-32-13-11-27)14-16-6-8-17(9-7-16)20(29)25-26-21(30)19(23)24/h2-9,19H,10-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyGMUYTXQSRRAERF-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.20
Rot. Bonds5

About N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide (PubChem CID 134584117) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide
PubChem CID134584117
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide
SMILESCc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1)C(=O)N1CCSCC1
InChIInChI=1S/C22H24F2N4O3S/c1-15-4-2-3-5-18(15)28(22(31)27-10-12-32-13-11-27)14-16-6-8-17(9-7-16)20(29)25-26-21(30)19(23)24/h2-9,19H,10-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyGMUYTXQSRRAERF-UHFFFAOYSA-N
XLogP3.20
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide?
The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide (CID 134584117) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide?
The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide is Cc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1)C(=O)N1CCSCC1.
What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide?
The InChIKey is GMUYTXQSRRAERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-15-4-2-3-5-18(15)28(22(31)27-10-12-32-13-11-27)14-16-6-8-17(9-7-16)20(29)25-26-21(30)19(23)24/h2-9,19H,10-14H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide?
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)thiomorpholine-4-carboxamide is sourced from PubChem (CID 134584117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).