4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide

C25H31N3O2S — CID 56562998

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide
SMILESCC1CCCN(Cc2ccc(NC(=O)CCC(=O)N3CCSc4ccccc43)cc2)C1
InChIInChI=1S/C25H31N3O2S/c1-19-5-4-14-27(17-19)18-20-8-10-21(11-9-20)26-24(29)12-13-25(30)28-15-16-31-23-7-3-2-6-22(23)28/h2-3,6-11,19H,4-5,12-18H2,1H3,(H,26,29)
InChIKeyLTBYHKQCENAFTL-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.78
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide (PubChem CID 56562998) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide
PubChem CID56562998
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide
SMILESCC1CCCN(Cc2ccc(NC(=O)CCC(=O)N3CCSc4ccccc43)cc2)C1
InChIInChI=1S/C25H31N3O2S/c1-19-5-4-14-27(17-19)18-20-8-10-21(11-9-20)26-24(29)12-13-25(30)28-15-16-31-23-7-3-2-6-22(23)28/h2-3,6-11,19H,4-5,12-18H2,1H3,(H,26,29)
InChIKeyLTBYHKQCENAFTL-UHFFFAOYSA-N
XLogP4.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 56567352
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
CID 56560525
N-[3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]anilino]-3-oxopropyl]cyclopentanecarboxamide
CID 51953570
methyl N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]carbamate
CID 56565255
3-cyclopentylsulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 47041448
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 55845935
1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55714852
3-[(3S)-3-methylpiperidin-1-yl]-N-phenylpropanamide
CID 739976
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55798631
2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-3-phenylpropanamide;dihydrochloride
CID 119845000

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide (CID 56562998) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide is CC1CCCN(Cc2ccc(NC(=O)CCC(=O)N3CCSc4ccccc43)cc2)C1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide?
The InChIKey is LTBYHKQCENAFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-19-5-4-14-27(17-19)18-20-8-10-21(11-9-20)26-24(29)12-13-25(30)28-15-16-31-23-7-3-2-6-22(23)28/h2-3,6-11,19H,4-5,12-18H2,1H3,(H,26,29).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide has a molecular weight of 437.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide is sourced from PubChem (CID 56562998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).