N-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide

C16H21N3O3S — CID 6492018

IUPACN-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1nc(-c2cc3c(s2)CCCC3)oc1=O
InChIInChI=1S/C16H21N3O3S/c1-16(2,3)17-13(20)9-19-15(21)22-14(18-19)12-8-10-6-4-5-7-11(10)23-12/h8H,4-7,9H2,1-3H3,(H,17,20)
InChIKeyLKOZTGCOAHJDHP-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.36
Rot. Bonds3

About N-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide

N-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 6492018) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide
PubChem CID6492018
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1nc(-c2cc3c(s2)CCCC3)oc1=O
InChIInChI=1S/C16H21N3O3S/c1-16(2,3)17-13(20)9-19-15(21)22-14(18-19)12-8-10-6-4-5-7-11(10)23-12/h8H,4-7,9H2,1-3H3,(H,17,20)
InChIKeyLKOZTGCOAHJDHP-UHFFFAOYSA-N
XLogP2.36
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 6490107
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 51259459
4-ethyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid
CID 104842572
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]acetamide
CID 112805997
dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953631
4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114373926
N-[(4-fluoro-3-methylphenyl)methyl]-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 30778648
N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide
CID 112806887
methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112796351
4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide
CID 86792707
N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342741
N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55039601

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide (CID 6492018) is N-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide is CC(C)(C)NC(=O)Cn1nc(-c2cc3c(s2)CCCC3)oc1=O.
What is the InChIKey of N-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide?
The InChIKey is LKOZTGCOAHJDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-16(2,3)17-13(20)9-19-15(21)22-14(18-19)12-8-10-6-4-5-7-11(10)23-12/h8H,4-7,9H2,1-3H3,(H,17,20).
What are the key properties of N-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide?
N-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 335.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-oxo-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 6492018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).