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

C18H21N3O2S — CID 3243783

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)no1
InChIInChI=1S/C18H21N3O2S/c1-10-7-14(21-23-10)16(22)20-17-13(9-19)12-6-5-11(18(2,3)4)8-15(12)24-17/h7,11H,5-6,8H2,1-4H3,(H,20,22)
InChIKeyLKSJZZSXJLKEIT-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.32
Rot. Bonds2

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

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 3243783) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID3243783
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)no1
InChIInChI=1S/C18H21N3O2S/c1-10-7-14(21-23-10)16(22)20-17-13(9-19)12-6-5-11(18(2,3)4)8-15(12)24-17/h7,11H,5-6,8H2,1-4H3,(H,20,22)
InChIKeyLKSJZZSXJLKEIT-UHFFFAOYSA-N
XLogP4.32
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methyl-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-methyl-1,2-oxazole-3-carboxamide (CID 3243783) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-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-methyl-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-methyl-1,2-oxazole-3-carboxamide is Cc1cc(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-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is LKSJZZSXJLKEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-10-7-14(21-23-10)16(22)20-17-13(9-19)12-6-5-11(18(2,3)4)8-15(12)24-17/h7,11H,5-6,8H2,1-4H3,(H,20,22).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 4.32, 2 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-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3243783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).