2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

C26H28Cl2N4O3S — CID 123721502

IUPAC2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(C2C=NCS2)cc1
InChIInChI=1S/C26H28Cl2N4O3S/c1-30(25(33)14-32-21-10-19(27)20(28)11-23(21)35-15-26(32)34)22(13-31-8-2-3-9-31)17-4-6-18(7-5-17)24-12-29-16-36-24/h4-7,10-12,22,24H,2-3,8-9,13-16H2,1H3
InChIKeyOLRYPYXESHQNGY-UHFFFAOYSA-N
MW547.51 g/mol
LogP4.83
Rot. Bonds7

About 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (PubChem CID 123721502) has the molecular formula C26H28Cl2N4O3S and a molecular weight of 547.51 g/mol. Its IUPAC name is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
PubChem CID123721502
Molecular FormulaC26H28Cl2N4O3S
Molecular Weight547.51 g/mol
Exact Mass546.13
IUPAC Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(C2C=NCS2)cc1
InChIInChI=1S/C26H28Cl2N4O3S/c1-30(25(33)14-32-21-10-19(27)20(28)11-23(21)35-15-26(32)34)22(13-31-8-2-3-9-31)17-4-6-18(7-5-17)24-12-29-16-36-24/h4-7,10-12,22,24H,2-3,8-9,13-16H2,1H3
InChIKeyOLRYPYXESHQNGY-UHFFFAOYSA-N
XLogP4.83
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (CID 123721502) is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The canonical SMILES for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(C2C=NCS2)cc1.
What is the InChIKey of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The InChIKey is OLRYPYXESHQNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O3S/c1-30(25(33)14-32-21-10-19(27)20(28)11-23(21)35-15-26(32)34)22(13-31-8-2-3-9-31)17-4-6-18(7-5-17)24-12-29-16-36-24/h4-7,10-12,22,24H,2-3,8-9,13-16H2,1H3.
What are the key properties of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide has a molecular weight of 547.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is sourced from PubChem (CID 123721502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).