4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide

C21H24N4O3S — CID 56560407

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)Nc1ccc(N2CCOCC2)cn1
InChIInChI=1S/C21H24N4O3S/c26-20(23-19-6-5-16(15-22-19)24-9-12-28-13-10-24)7-8-21(27)25-11-14-29-18-4-2-1-3-17(18)25/h1-6,15H,7-14H2,(H,22,23,26)
InChIKeyYNURETRBCGEZKE-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.78
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide (PubChem CID 56560407) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide
PubChem CID56560407
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)Nc1ccc(N2CCOCC2)cn1
InChIInChI=1S/C21H24N4O3S/c26-20(23-19-6-5-16(15-22-19)24-9-12-28-13-10-24)7-8-21(27)25-11-14-29-18-4-2-1-3-17(18)25/h1-6,15H,7-14H2,(H,22,23,26)
InChIKeyYNURETRBCGEZKE-UHFFFAOYSA-N
XLogP2.78
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide
CID 56566996
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-morpholin-4-ylethyl)-4-oxobutanamide
CID 20899600
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
3-(2-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)propanamide
CID 38140626
3-methylsulfanyl-N-(5-morpholin-4-yl-2-pyridinyl)propanamide
CID 25469896
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide
CID 56561973
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide
CID 56562809
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide
CID 56565693
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide
CID 56562791
N-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxoethyl]benzamide
CID 38141318
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
CID 56560525

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide (CID 56560407) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide is O=C(CCC(=O)N1CCSc2ccccc21)Nc1ccc(N2CCOCC2)cn1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide?
The InChIKey is YNURETRBCGEZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c26-20(23-19-6-5-16(15-22-19)24-9-12-28-13-10-24)7-8-21(27)25-11-14-29-18-4-2-1-3-17(18)25/h1-6,15H,7-14H2,(H,22,23,26).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide has a molecular weight of 412.52 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide is sourced from PubChem (CID 56560407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).