2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C20H26F3N3O3S — CID 76780158

IUPAC2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)c1nc(C(F)(F)F)c(C(=O)NO)s1
InChIInChI=1S/C20H26F3N3O3S/c1-9(2)13(17-25-15(20(21,22)23)14(30-17)16(27)26-29)24-18(28)19-6-10-3-11(7-19)5-12(4-10)8-19/h9-13,29H,3-8H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyKPALIEGTXQQXOX-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.31
Rot. Bonds5

About 2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 76780158) has the molecular formula C20H26F3N3O3S and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID76780158
Molecular FormulaC20H26F3N3O3S
Molecular Weight445.51 g/mol
Exact Mass445.16
IUPAC Name2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)c1nc(C(F)(F)F)c(C(=O)NO)s1
InChIInChI=1S/C20H26F3N3O3S/c1-9(2)13(17-25-15(20(21,22)23)14(30-17)16(27)26-29)24-18(28)19-6-10-3-11(7-19)5-12(4-10)8-19/h9-13,29H,3-8H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyKPALIEGTXQQXOX-UHFFFAOYSA-N
XLogP4.31
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 76780158) is 2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)c1nc(C(F)(F)F)c(C(=O)NO)s1.
What is the InChIKey of 2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is KPALIEGTXQQXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3S/c1-9(2)13(17-25-15(20(21,22)23)14(30-17)16(27)26-29)24-18(28)19-6-10-3-11(7-19)5-12(4-10)8-19/h9-13,29H,3-8H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 445.51 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(adamantane-1-carbonylamino)-2-methylpropyl]-N-hydroxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 76780158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).