N-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C26H28FN5O5S — CID 46850931

IUPACN-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2ncc(OC(CF)CN3CCC(NC(=O)c4ccc5c(c4)NC(=O)CS5)C(O)C3)nc2c1
InChIInChI=1S/C26H28FN5O5S/c1-36-16-3-4-18-20(9-16)30-25(11-28-18)37-17(10-27)12-32-7-6-19(22(33)13-32)31-26(35)15-2-5-23-21(8-15)29-24(34)14-38-23/h2-5,8-9,11,17,19,22,33H,6-7,10,12-14H2,1H3,(H,29,34)(H,31,35)
InChIKeyMUTUZXNRPXKELE-UHFFFAOYSA-N
MW541.61 g/mol
LogP2.26
Rot. Bonds8

About N-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46850931) has the molecular formula C26H28FN5O5S and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID46850931
Molecular FormulaC26H28FN5O5S
Molecular Weight541.61 g/mol
Exact Mass541.18
IUPAC NameN-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2ncc(OC(CF)CN3CCC(NC(=O)c4ccc5c(c4)NC(=O)CS5)C(O)C3)nc2c1
InChIInChI=1S/C26H28FN5O5S/c1-36-16-3-4-18-20(9-16)30-25(11-28-18)37-17(10-27)12-32-7-6-19(22(33)13-32)31-26(35)15-2-5-23-21(8-15)29-24(34)14-38-23/h2-5,8-9,11,17,19,22,33H,6-7,10,12-14H2,1H3,(H,29,34)(H,31,35)
InChIKeyMUTUZXNRPXKELE-UHFFFAOYSA-N
XLogP2.26
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46850931) is N-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1ccc2ncc(OC(CF)CN3CCC(NC(=O)c4ccc5c(c4)NC(=O)CS5)C(O)C3)nc2c1.
What is the InChIKey of N-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is MUTUZXNRPXKELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O5S/c1-36-16-3-4-18-20(9-16)30-25(11-28-18)37-17(10-27)12-32-7-6-19(22(33)13-32)31-26(35)15-2-5-23-21(8-15)29-24(34)14-38-23/h2-5,8-9,11,17,19,22,33H,6-7,10,12-14H2,1H3,(H,29,34)(H,31,35).
What are the key properties of N-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 541.61 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-2-(7-methoxyquinoxalin-2-yl)oxypropyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46850931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).