1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione

C24H35N3O2S — CID 56561906

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione
SMILESCC1CCN(CC2CCCN(C(=O)CCC(=O)N3CCSc4ccccc43)C2)CC1
InChIInChI=1S/C24H35N3O2S/c1-19-10-13-25(14-11-19)17-20-5-4-12-26(18-20)23(28)8-9-24(29)27-15-16-30-22-7-3-2-6-21(22)27/h2-3,6-7,19-20H,4-5,8-18H2,1H3
InChIKeyKQEJOWGYXHCPJD-UHFFFAOYSA-N
MW429.63 g/mol
LogP3.88
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione (PubChem CID 56561906) has the molecular formula C24H35N3O2S and a molecular weight of 429.63 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione
PubChem CID56561906
Molecular FormulaC24H35N3O2S
Molecular Weight429.63 g/mol
Exact Mass429.24
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione
SMILESCC1CCN(CC2CCCN(C(=O)CCC(=O)N3CCSc4ccccc43)C2)CC1
InChIInChI=1S/C24H35N3O2S/c1-19-10-13-25(14-11-19)17-20-5-4-12-26(18-20)23(28)8-9-24(29)27-15-16-30-22-7-3-2-6-21(22)27/h2-3,6-7,19-20H,4-5,8-18H2,1H3
InChIKeyKQEJOWGYXHCPJD-UHFFFAOYSA-N
XLogP3.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103898182
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 56562998
3-amino-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 119953477
N-[1-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 56565021
1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56560986
3-amino-2-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119867570
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 56567166
(3R)-N-benzyl-3-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 52505386
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione
CID 95345074
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione
CID 56559959
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione (CID 56561906) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione is CC1CCN(CC2CCCN(C(=O)CCC(=O)N3CCSc4ccccc43)C2)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione?
The InChIKey is KQEJOWGYXHCPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S/c1-19-10-13-25(14-11-19)17-20-5-4-12-26(18-20)23(28)8-9-24(29)27-15-16-30-22-7-3-2-6-21(22)27/h2-3,6-7,19-20H,4-5,8-18H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione has a molecular weight of 429.63 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 56561906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).