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

C25H31N3O2S — CID 56564928

IUPACN-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCC1CCCCN1Cc1ccccc1
InChIInChI=1S/C25H31N3O2S/c29-24(13-14-25(30)28-16-17-31-23-12-5-4-11-22(23)28)26-18-21-10-6-7-15-27(21)19-20-8-2-1-3-9-20/h1-5,8-9,11-12,21H,6-7,10,13-19H2,(H,26,29)
InChIKeyBMGKFALQWHMWGP-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.08
Rot. Bonds7

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

N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (PubChem CID 56564928) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
PubChem CID56564928
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCC1CCCCN1Cc1ccccc1
InChIInChI=1S/C25H31N3O2S/c29-24(13-14-25(30)28-16-17-31-23-12-5-4-11-22(23)28)26-18-21-10-6-7-15-27(21)19-20-8-2-1-3-9-20/h1-5,8-9,11-12,21H,6-7,10,13-19H2,(H,26,29)
InChIKeyBMGKFALQWHMWGP-UHFFFAOYSA-N
XLogP4.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea
CID 78860486
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[(3R)-oxolan-3-yl]methyl]butanamide
CID 95150140
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-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 56561668
2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride
CID 119916227
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 56562998
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 167927460
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62732356
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342
N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899609
3-amino-N-[[1-(naphthalen-2-ylmethyl)piperidin-2-yl]methyl]propanamide
CID 120581409

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (CID 56564928) is N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is O=C(CCC(=O)N1CCSc2ccccc21)NCC1CCCCN1Cc1ccccc1.
What is the InChIKey of N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The InChIKey is BMGKFALQWHMWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c29-24(13-14-25(30)28-16-17-31-23-12-5-4-11-22(23)28)26-18-21-10-6-7-15-27(21)19-20-8-2-1-3-9-20/h1-5,8-9,11-12,21H,6-7,10,13-19H2,(H,26,29).
What are the key properties of N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide has a molecular weight of 437.61 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 56564928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).