N-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide

C23H29ClFN3O2S — CID 149286889

IUPACN-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1CN(Cc4ccc(Cl)c(F)c4)CCS1)C(C3)C2
InChIInChI=1S/C23H29ClFN3O2S/c24-17-2-1-13(7-18(17)25)11-28-3-4-31-19(12-28)21(29)27-20-15-5-14-6-16(20)10-23(8-14,9-15)22(26)30/h1-2,7,14-16,19-20H,3-6,8-12H2,(H2,26,30)(H,27,29)
InChIKeyXUBKWJZRMFDOSM-UHFFFAOYSA-N
MW466.02 g/mol
LogP3.19
Rot. Bonds5

About N-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide

N-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide (PubChem CID 149286889) has the molecular formula C23H29ClFN3O2S and a molecular weight of 466.02 g/mol. Its IUPAC name is N-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide
PubChem CID149286889
Molecular FormulaC23H29ClFN3O2S
Molecular Weight466.02 g/mol
Exact Mass465.17
IUPAC NameN-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1CN(Cc4ccc(Cl)c(F)c4)CCS1)C(C3)C2
InChIInChI=1S/C23H29ClFN3O2S/c24-17-2-1-13(7-18(17)25)11-28-3-4-31-19(12-28)21(29)27-20-15-5-14-6-16(20)10-23(8-14,9-15)22(26)30/h1-2,7,14-16,19-20H,3-6,8-12H2,(H2,26,30)(H,27,29)
InChIKeyXUBKWJZRMFDOSM-UHFFFAOYSA-N
XLogP3.19
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.02
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide (CID 149286889) is N-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)C1CN(Cc4ccc(Cl)c(F)c4)CCS1)C(C3)C2.
What is the InChIKey of N-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide?
The InChIKey is XUBKWJZRMFDOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O2S/c24-17-2-1-13(7-18(17)25)11-28-3-4-31-19(12-28)21(29)27-20-15-5-14-6-16(20)10-23(8-14,9-15)22(26)30/h1-2,7,14-16,19-20H,3-6,8-12H2,(H2,26,30)(H,27,29).
What are the key properties of N-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide?
N-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide has a molecular weight of 466.02 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-adamantyl)-4-[(4-chloro-3-fluorophenyl)methyl]thiomorpholine-2-carboxamide is sourced from PubChem (CID 149286889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).