N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide

C33H47F3N6O6S — CID 166455393

IUPACN-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide
SMILESCC1CC2CCCC(C2)C1NC=O.CCNC(=O)C(=O)CCC(C)NC(=O)c1sc(C(F)(F)F)nc1C.CCn1cccc(NC=O)c1=O
InChIInChI=1S/C14H18F3N3O3S.C11H19NO.C8H10N2O2/c1-4-18-11(22)9(21)6-5-7(2)19-12(23)10-8(3)20-13(24-10)14(15,16)17;1-8-5-9-3-2-4-10(6-9)11(8)12-7-13;1-2-10-5-3-4-7(8(10)12)9-6-11/h7H,4-6H2,1-3H3,(H,18,22)(H,19,23);7-11H,2-6H2,1H3,(H,12,13);3-6H,2H2,1H3,(H,9,11)
InChIKeyBHUBBXCDEAOLRL-UHFFFAOYSA-N
MW712.84 g/mol
LogP4.46
Rot. Bonds12

About N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide

N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide (PubChem CID 166455393) has the molecular formula C33H47F3N6O6S and a molecular weight of 712.84 g/mol. Its IUPAC name is N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide.

Molecular Properties

Compound NameN-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide
PubChem CID166455393
Molecular FormulaC33H47F3N6O6S
Molecular Weight712.84 g/mol
Exact Mass712.32
IUPAC NameN-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide
SMILESCC1CC2CCCC(C2)C1NC=O.CCNC(=O)C(=O)CCC(C)NC(=O)c1sc(C(F)(F)F)nc1C.CCn1cccc(NC=O)c1=O
InChIInChI=1S/C14H18F3N3O3S.C11H19NO.C8H10N2O2/c1-4-18-11(22)9(21)6-5-7(2)19-12(23)10-8(3)20-13(24-10)14(15,16)17;1-8-5-9-3-2-4-10(6-9)11(8)12-7-13;1-2-10-5-3-4-7(8(10)12)9-6-11/h7H,4-6H2,1-3H3,(H,18,22)(H,19,23);7-11H,2-6H2,1H3,(H,12,13);3-6H,2H2,1H3,(H,9,11)
InChIKeyBHUBBXCDEAOLRL-UHFFFAOYSA-N
XLogP4.46
TPSA168.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.84
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide?
The IUPAC name of N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide (CID 166455393) is N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide.
What is the SMILES notation for N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide?
The canonical SMILES for N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide is CC1CC2CCCC(C2)C1NC=O.CCNC(=O)C(=O)CCC(C)NC(=O)c1sc(C(F)(F)F)nc1C.CCn1cccc(NC=O)c1=O.
What is the InChIKey of N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide?
The InChIKey is BHUBBXCDEAOLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3S.C11H19NO.C8H10N2O2/c1-4-18-11(22)9(21)6-5-7(2)19-12(23)10-8(3)20-13(24-10)14(15,16)17;1-8-5-9-3-2-4-10(6-9)11(8)12-7-13;1-2-10-5-3-4-7(8(10)12)9-6-11/h7H,4-6H2,1-3H3,(H,18,22)(H,19,23);7-11H,2-6H2,1H3,(H,12,13);3-6H,2H2,1H3,(H,9,11).
What are the key properties of N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide?
N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide has a molecular weight of 712.84 g/mol, XLogP of 4.46, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(ethylamino)-5,6-dioxohexan-2-yl]-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-(1-ethyl-2-oxo-3-pyridinyl)formamide;N-(3-methyl-2-bicyclo[3.3.1]nonanyl)formamide is sourced from PubChem (CID 166455393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).