N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide

C20H19N3O2S — CID 108806247

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
SMILESCc1cc(C)c2onc(CC(=O)Nc3sc4c(c3C#N)CCCC4)c2c1
InChIInChI=1S/C20H19N3O2S/c1-11-7-12(2)19-14(8-11)16(23-25-19)9-18(24)22-20-15(10-21)13-5-3-4-6-17(13)26-20/h7-8H,3-6,9H2,1-2H3,(H,22,24)
InChIKeySYJRQRLEBNFBMG-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.44
Rot. Bonds3

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide (PubChem CID 108806247) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
PubChem CID108806247
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
SMILESCc1cc(C)c2onc(CC(=O)Nc3sc4c(c3C#N)CCCC4)c2c1
InChIInChI=1S/C20H19N3O2S/c1-11-7-12(2)19-14(8-11)16(23-25-19)9-18(24)22-20-15(10-21)13-5-3-4-6-17(13)26-20/h7-8H,3-6,9H2,1-2H3,(H,22,24)
InChIKeySYJRQRLEBNFBMG-UHFFFAOYSA-N
XLogP4.44
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806231
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide
CID 136516213
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate
CID 4847833
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide
CID 55333438
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16879806
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)propanamide
CID 57399213
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108804375
N-(4-acetylphenyl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806192
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]propanamide
CID 55482164
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543767

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide (CID 108806247) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide is Cc1cc(C)c2onc(CC(=O)Nc3sc4c(c3C#N)CCCC4)c2c1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide?
The InChIKey is SYJRQRLEBNFBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-11-7-12(2)19-14(8-11)16(23-25-19)9-18(24)22-20-15(10-21)13-5-3-4-6-17(13)26-20/h7-8H,3-6,9H2,1-2H3,(H,22,24).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide has a molecular weight of 365.46 g/mol, XLogP of 4.44, 3 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)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 108806247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).