2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide

C14H19N3O3S2 — CID 46996193

IUPAC2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide
SMILESCc1nnc(SCCCNC(=O)C2=CC(=O)CC(C)(C)O2)s1
InChIInChI=1S/C14H19N3O3S2/c1-9-16-17-13(22-9)21-6-4-5-15-12(19)11-7-10(18)8-14(2,3)20-11/h7H,4-6,8H2,1-3H3,(H,15,19)
InChIKeyCZASVUXWABJHTH-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.10
Rot. Bonds6

About 2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide

2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide (PubChem CID 46996193) has the molecular formula C14H19N3O3S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide
PubChem CID46996193
Molecular FormulaC14H19N3O3S2
Molecular Weight341.46 g/mol
Exact Mass341.09
IUPAC Name2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide
SMILESCc1nnc(SCCCNC(=O)C2=CC(=O)CC(C)(C)O2)s1
InChIInChI=1S/C14H19N3O3S2/c1-9-16-17-13(22-9)21-6-4-5-15-12(19)11-7-10(18)8-14(2,3)20-11/h7H,4-6,8H2,1-3H3,(H,15,19)
InChIKeyCZASVUXWABJHTH-UHFFFAOYSA-N
XLogP2.10
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]thiadiazole-4-carboxamide
CID 46998399
6,6-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxothiomorpholine-3-carboxamide
CID 74241635
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide
CID 46993886
4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide
CID 77084955
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 46995282
2-ethyl-4-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1,3-thiazole-5-carboxamide
CID 74236937
1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea
CID 72843577
1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 74250558
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]morpholine-2-carboxamide;hydrochloride
CID 155971486
(2S)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-pyrazol-1-ylpropanamide
CID 126433936
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 46996822
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 77097356

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide?
The IUPAC name of 2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide (CID 46996193) is 2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide is Cc1nnc(SCCCNC(=O)C2=CC(=O)CC(C)(C)O2)s1.
What is the InChIKey of 2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide?
The InChIKey is CZASVUXWABJHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S2/c1-9-16-17-13(22-9)21-6-4-5-15-12(19)11-7-10(18)8-14(2,3)20-11/h7H,4-6,8H2,1-3H3,(H,15,19).
What are the key properties of 2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide?
2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-oxo-3H-pyran-6-carboxamide is sourced from PubChem (CID 46996193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).