N-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide

C22H28F3N3O3S — CID 147310406

IUPACN-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1CSCCN1Cc1ccc(C(F)(F)F)o1)C(C3)C2
InChIInChI=1S/C22H28F3N3O3S/c23-22(24,25)17-2-1-15(31-17)10-28-3-4-32-11-16(28)19(29)27-18-13-5-12-6-14(18)9-21(7-12,8-13)20(26)30/h1-2,12-14,16,18H,3-11H2,(H2,26,30)(H,27,29)
InChIKeyCXVQJOACQJYHDQ-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.01
Rot. Bonds5

About N-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide

N-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide (PubChem CID 147310406) has the molecular formula C22H28F3N3O3S and a molecular weight of 471.55 g/mol. Its IUPAC name is N-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide
PubChem CID147310406
Molecular FormulaC22H28F3N3O3S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC NameN-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1CSCCN1Cc1ccc(C(F)(F)F)o1)C(C3)C2
InChIInChI=1S/C22H28F3N3O3S/c23-22(24,25)17-2-1-15(31-17)10-28-3-4-32-11-16(28)19(29)27-18-13-5-12-6-14(18)9-21(7-12,8-13)20(26)30/h1-2,12-14,16,18H,3-11H2,(H2,26,30)(H,27,29)
InChIKeyCXVQJOACQJYHDQ-UHFFFAOYSA-N
XLogP3.01
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide (CID 147310406) is N-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)C1CSCCN1Cc1ccc(C(F)(F)F)o1)C(C3)C2.
What is the InChIKey of N-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide?
The InChIKey is CXVQJOACQJYHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3S/c23-22(24,25)17-2-1-15(31-17)10-28-3-4-32-11-16(28)19(29)27-18-13-5-12-6-14(18)9-21(7-12,8-13)20(26)30/h1-2,12-14,16,18H,3-11H2,(H2,26,30)(H,27,29).
What are the key properties of N-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide?
N-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide has a molecular weight of 471.55 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-adamantyl)-4-[[5-(trifluoromethyl)furan-2-yl]methyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 147310406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).