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

C21H21N3O4S — CID 17252885

IUPACN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCC(C)C4)no2)c1
InChIInChI=1S/C21H21N3O4S/c1-11-6-7-14-17(8-11)29-21(18(14)19(22)25)23-20(26)15-10-16(28-24-15)12-4-3-5-13(9-12)27-2/h3-5,9-11H,6-8H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyOYJZIUXUAJHLHG-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.89
Rot. Bonds5

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

N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 17252885) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
PubChem CID17252885
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCC(C)C4)no2)c1
InChIInChI=1S/C21H21N3O4S/c1-11-6-7-14-17(8-11)29-21(18(14)19(22)25)23-20(26)15-10-16(28-24-15)12-4-3-5-13(9-12)27-2/h3-5,9-11H,6-8H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyOYJZIUXUAJHLHG-UHFFFAOYSA-N
XLogP3.89
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide (CID 17252885) is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide is COc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCC(C)C4)no2)c1.
What is the InChIKey of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is OYJZIUXUAJHLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-11-6-7-14-17(8-11)29-21(18(14)19(22)25)23-20(26)15-10-16(28-24-15)12-4-3-5-13(9-12)27-2/h3-5,9-11H,6-8H2,1-2H3,(H2,22,25)(H,23,26).
What are the key properties of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 17252885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).