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

C20H17N3O3S — CID 15988747

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIInChI=1S/C20H17N3O3S/c1-25-16-8-4-2-7-13(16)17-10-15(23-26-17)19(24)22-20-14(11-21)12-6-3-5-9-18(12)27-20/h2,4,7-8,10H,3,5-6,9H2,1H3,(H,22,24)
InChIKeyNIKQJGYEANXGOL-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.41
Rot. Bonds4

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 15988747) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide
PubChem CID15988747
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIInChI=1S/C20H17N3O3S/c1-25-16-8-4-2-7-13(16)17-10-15(23-26-17)19(24)22-20-14(11-21)12-6-3-5-9-18(12)27-20/h2,4,7-8,10H,3,5-6,9H2,1H3,(H,22,24)
InChIKeyNIKQJGYEANXGOL-UHFFFAOYSA-N
XLogP4.41
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 3501252
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide
CID 4778900
3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1221182
3-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 958576
3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide
CID 4511123
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methoxybenzamide
CID 962467
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4868040
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide
CID 5309527
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2,4-dimethoxybenzamide
CID 5176968
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 1093886

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide (CID 15988747) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-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-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide is COc1ccccc1-c1cc(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-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is NIKQJGYEANXGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-25-16-8-4-2-7-13(16)17-10-15(23-26-17)19(24)22-20-14(11-21)12-6-3-5-9-18(12)27-20/h2,4,7-8,10H,3,5-6,9H2,1H3,(H,22,24).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 15988747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).