N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide

C20H25N3O2S — CID 17253320

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide
SMILESCCCc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)no1
InChIInChI=1S/C20H25N3O2S/c1-5-6-13-10-16(23-25-13)18(24)22-19-15(11-21)14-8-7-12(20(2,3)4)9-17(14)26-19/h10,12H,5-9H2,1-4H3,(H,22,24)
InChIKeyICVKMSKXKWSWAD-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.96
Rot. Bonds4

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide (PubChem CID 17253320) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide
PubChem CID17253320
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide
SMILESCCCc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)no1
InChIInChI=1S/C20H25N3O2S/c1-5-6-13-10-16(23-25-13)18(24)22-19-15(11-21)14-8-7-12(20(2,3)4)9-17(14)26-19/h10,12H,5-9H2,1-4H3,(H,22,24)
InChIKeyICVKMSKXKWSWAD-UHFFFAOYSA-N
XLogP4.96
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide
CID 5309527
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 41139790
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-propan-2-ylbenzamide
CID 4162413
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 1221226
4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide
CID 4866530
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide
CID 2200015
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide
CID 5309667
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 903310
N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-chlorobenzamide
CID 22779594

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide (CID 17253320) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide is CCCc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)no1.
What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide?
The InChIKey is ICVKMSKXKWSWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-5-6-13-10-16(23-25-13)18(24)22-19-15(11-21)14-8-7-12(20(2,3)4)9-17(14)26-19/h10,12H,5-9H2,1-4H3,(H,22,24).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 17253320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).