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

C17H19N3O2S — CID 5308330

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIInChI=1S/C17H19N3O2S/c1-10(2)7-11-8-14(20-22-11)16(21)19-17-13(9-18)12-5-3-4-6-15(12)23-17/h8,10H,3-7H2,1-2H3,(H,19,21)
InChIKeyZRTRXRDRAVYFEH-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.94
Rot. Bonds4

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide (PubChem CID 5308330) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
PubChem CID5308330
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIInChI=1S/C17H19N3O2S/c1-10(2)7-11-8-14(20-22-11)16(21)19-17-13(9-18)12-5-3-4-6-15(12)23-17/h8,10H,3-7H2,1-2H3,(H,19,21)
InChIKeyZRTRXRDRAVYFEH-UHFFFAOYSA-N
XLogP3.94
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide (CID 5308330) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide is CC(C)Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
The InChIKey is ZRTRXRDRAVYFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-10(2)7-11-8-14(20-22-11)16(21)19-17-13(9-18)12-5-3-4-6-15(12)23-17/h8,10H,3-7H2,1-2H3,(H,19,21).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide has a molecular weight of 329.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 5308330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).