N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide

C18H19N3O3S — CID 47034756

IUPACN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESCC1Oc2ccc(NC(=O)N3CCCC3c3ccsc3)cc2NC1=O
InChIInChI=1S/C18H19N3O3S/c1-11-17(22)20-14-9-13(4-5-16(14)24-11)19-18(23)21-7-2-3-15(21)12-6-8-25-10-12/h4-6,8-11,15H,2-3,7H2,1H3,(H,19,23)(H,20,22)
InChIKeyOGIZAEMHRPKLOP-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.84
Rot. Bonds2

About N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide

N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide (PubChem CID 47034756) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
PubChem CID47034756
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESCC1Oc2ccc(NC(=O)N3CCCC3c3ccsc3)cc2NC1=O
InChIInChI=1S/C18H19N3O3S/c1-11-17(22)20-14-9-13(4-5-16(14)24-11)19-18(23)21-7-2-3-15(21)12-6-8-25-10-12/h4-6,8-11,15H,2-3,7H2,1H3,(H,19,23)(H,20,22)
InChIKeyOGIZAEMHRPKLOP-UHFFFAOYSA-N
XLogP3.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide (CID 47034756) is N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The canonical SMILES for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide is CC1Oc2ccc(NC(=O)N3CCCC3c3ccsc3)cc2NC1=O.
What is the InChIKey of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The InChIKey is OGIZAEMHRPKLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-11-17(22)20-14-9-13(4-5-16(14)24-11)19-18(23)21-7-2-3-15(21)12-6-8-25-10-12/h4-6,8-11,15H,2-3,7H2,1H3,(H,19,23)(H,20,22).
What are the key properties of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide?
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-thiophen-3-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 47034756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).