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

C25H31N3O2S — CID 56567588

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide
SMILESCc1ccccc1CN1CCC(NC(=O)CCC(=O)N2CCSc3ccccc32)CC1
InChIInChI=1S/C25H31N3O2S/c1-19-6-2-3-7-20(19)18-27-14-12-21(13-15-27)26-24(29)10-11-25(30)28-16-17-31-23-9-5-4-8-22(23)28/h2-9,21H,10-18H2,1H3,(H,26,29)
InChIKeyBTFOMGYXNKAQQT-UHFFFAOYSA-N
MW437.61 g/mol
LogP3.99
Rot. Bonds6

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

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide (PubChem CID 56567588) 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-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide
PubChem CID56567588
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide
SMILESCc1ccccc1CN1CCC(NC(=O)CCC(=O)N2CCSc3ccccc32)CC1
InChIInChI=1S/C25H31N3O2S/c1-19-6-2-3-7-20(19)18-27-14-12-21(13-15-27)26-24(29)10-11-25(30)28-16-17-31-23-9-5-4-8-22(23)28/h2-9,21H,10-18H2,1H3,(H,26,29)
InChIKeyBTFOMGYXNKAQQT-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 136577829
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 56561668
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-(4-methylphenyl)sulfonylpropanamide
CID 55973375
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 55754018
2-acetamido-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propanamide
CID 87020158
N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide
CID 56505702
4-(2-bromophenoxy)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butanamide
CID 55866230
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide
CID 56559593
1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
1-(2-ethyl-2-hydroxybutyl)-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea
CID 110910101
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 56560329
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 56562998

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide (CID 56567588) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide is Cc1ccccc1CN1CCC(NC(=O)CCC(=O)N2CCSc3ccccc32)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide?
The InChIKey is BTFOMGYXNKAQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-19-6-2-3-7-20(19)18-27-14-12-21(13-15-27)26-24(29)10-11-25(30)28-16-17-31-23-9-5-4-8-22(23)28/h2-9,21H,10-18H2,1H3,(H,26,29).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide has a molecular weight of 437.61 g/mol, XLogP of 3.99, 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-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide is sourced from PubChem (CID 56567588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).