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

C20H23N3O2S — CID 5309708

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(C4CC4)on3)c2C#N)C1
InChIInChI=1S/C20H23N3O2S/c1-20(2,3)12-6-7-13-14(10-21)19(26-17(13)8-12)22-18(24)15-9-16(25-23-15)11-4-5-11/h9,11-12H,4-8H2,1-3H3,(H,22,24)
InChIKeyQHKHYYOCRLMJAA-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.89
Rot. Bonds3

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

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 5309708) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
PubChem CID5309708
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(C4CC4)on3)c2C#N)C1
InChIInChI=1S/C20H23N3O2S/c1-20(2,3)12-6-7-13-14(10-21)19(26-17(13)8-12)22-18(24)15-9-16(25-23-15)11-4-5-11/h9,11-12H,4-8H2,1-3H3,(H,22,24)
InChIKeyQHKHYYOCRLMJAA-UHFFFAOYSA-N
XLogP4.89
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.89
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-cyclopropyl-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-cyclopropyl-1,2-oxazole-3-carboxamide (CID 5309708) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1,2-oxazole-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3cc(C4CC4)on3)c2C#N)C1.
What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The InChIKey is QHKHYYOCRLMJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-20(2,3)12-6-7-13-14(10-21)19(26-17(13)8-12)22-18(24)15-9-16(25-23-15)11-4-5-11/h9,11-12H,4-8H2,1-3H3,(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-cyclopropyl-1,2-oxazole-3-carboxamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 4.89, 3 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-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 5309708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).