4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide

C19H24N6O2S — CID 56565693

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)Nc1nc(N2CCCCC2)n[nH]1
InChIInChI=1S/C19H24N6O2S/c26-16(20-18-21-19(23-22-18)24-10-4-1-5-11-24)8-9-17(27)25-12-13-28-15-7-3-2-6-14(15)25/h2-3,6-7H,1,4-5,8-13H2,(H2,20,21,22,23,26)
InChIKeyRSJXGGXIAKAVKK-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.65
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 56565693) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide
PubChem CID56565693
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)Nc1nc(N2CCCCC2)n[nH]1
InChIInChI=1S/C19H24N6O2S/c26-16(20-18-21-19(23-22-18)24-10-4-1-5-11-24)8-9-17(27)25-12-13-28-15-7-3-2-6-14(15)25/h2-3,6-7H,1,4-5,8-13H2,(H2,20,21,22,23,26)
InChIKeyRSJXGGXIAKAVKK-UHFFFAOYSA-N
XLogP2.65
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
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)-4-oxo-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]butanamide
CID 56567177
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
CID 56560525
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-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide
CID 56560407
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 56567352
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56565628
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-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 56563083
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide
CID 56565989

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of 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) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide is O=C(CCC(=O)N1CCSc2ccccc21)Nc1nc(N2CCCCC2)n[nH]1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is RSJXGGXIAKAVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c26-16(20-18-21-19(23-22-18)24-10-4-1-5-11-24)8-9-17(27)25-12-13-28-15-7-3-2-6-14(15)25/h2-3,6-7H,1,4-5,8-13H2,(H2,20,21,22,23,26).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 400.51 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 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)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 56565693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).