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

C21H25N3O2S — CID 4777498

IUPAC5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2C1
InChIInChI=1S/C21H25N3O2S/c1-21(2,3)12-8-9-16-14(10-12)18(24-26-16)19(25)23-20-15(11-22)13-6-4-5-7-17(13)27-20/h12H,4-10H2,1-3H3,(H,23,25)
InChIKeyALRWEZICRUXVCF-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.89
Rot. Bonds2

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

5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 4777498) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID4777498
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2C1
InChIInChI=1S/C21H25N3O2S/c1-21(2,3)12-8-9-16-14(10-12)18(24-26-16)19(25)23-20-15(11-22)13-6-4-5-7-17(13)27-20/h12H,4-10H2,1-3H3,(H,23,25)
InChIKeyALRWEZICRUXVCF-UHFFFAOYSA-N
XLogP4.89
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 4777498) is 5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(C)(C)C1CCc2onc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2C1.
What is the InChIKey of 5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is ALRWEZICRUXVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-21(2,3)12-8-9-16-14(10-12)18(24-26-16)19(25)23-20-15(11-22)13-6-4-5-7-17(13)27-20/h12H,4-10H2,1-3H3,(H,23,25).
What are the key properties of 5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 4777498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).