2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide

C17H18N4O3S — CID 39038043

IUPAC2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)CC)C3=O)s1
InChIInChI=1S/C17H18N4O3S/c1-4-9(3)21-15(23)11-7-6-10(8-12(11)16(21)24)14(22)18-17-20-19-13(5-2)25-17/h6-9H,4-5H2,1-3H3,(H,18,20,22)/t9-/m1/s1
InChIKeyKQPPUIJVQOVYGZ-SECBINFHSA-N
MW358.42 g/mol
LogP2.75
Rot. Bonds5

About 2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide

2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 39038043) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID39038043
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)CC)C3=O)s1
InChIInChI=1S/C17H18N4O3S/c1-4-9(3)21-15(23)11-7-6-10(8-12(11)16(21)24)14(22)18-17-20-19-13(5-2)25-17/h6-9H,4-5H2,1-3H3,(H,18,20,22)/t9-/m1/s1
InChIKeyKQPPUIJVQOVYGZ-SECBINFHSA-N
XLogP2.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17297204
3-(1,3-dioxoisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17297201
1,3-dioxo-2-propan-2-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)isoindole-5-carboxamide
CID 108766321
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide
CID 17296231
2-(3-methylpentan-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 17360018
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
CID 745401
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 743085
9-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)fluorene-2-carboxamide
CID 24617419
2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 39377648
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 17446454
2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide
CID 108760938
2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108771228

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide (CID 39038043) is 2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide is CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)CC)C3=O)s1.
What is the InChIKey of 2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is KQPPUIJVQOVYGZ-SECBINFHSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-4-9(3)21-15(23)11-7-6-10(8-12(11)16(21)24)14(22)18-17-20-19-13(5-2)25-17/h6-9H,4-5H2,1-3H3,(H,18,20,22)/t9-/m1/s1.
What are the key properties of 2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide?
2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 39038043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).