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

C24H30N4O2S — CID 56567352

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide
SMILESCN1CCN(Cc2ccc(NC(=O)CCC(=O)N3CCSc4ccccc43)cc2)CC1
InChIInChI=1S/C24H30N4O2S/c1-26-12-14-27(15-13-26)18-19-6-8-20(9-7-19)25-23(29)10-11-24(30)28-16-17-31-22-5-3-2-4-21(22)28/h2-9H,10-18H2,1H3,(H,25,29)
InChIKeyKVUVHHRGNYQREP-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.29
Rot. Bonds6

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

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide (PubChem CID 56567352) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide
PubChem CID56567352
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide
SMILESCN1CCN(Cc2ccc(NC(=O)CCC(=O)N3CCSc4ccccc43)cc2)CC1
InChIInChI=1S/C24H30N4O2S/c1-26-12-14-27(15-13-26)18-19-6-8-20(9-7-19)25-23(29)10-11-24(30)28-16-17-31-22-5-3-2-4-21(22)28/h2-9H,10-18H2,1H3,(H,25,29)
InChIKeyKVUVHHRGNYQREP-UHFFFAOYSA-N
XLogP3.29
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 56562998
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
CID 56560525
1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
methyl N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]carbamate
CID 56565255
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 17472513
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-4-oxobutanamide
CID 56563032
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-4-oxobutanamide
CID 56562181
N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 56562888
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-oxobutanamide
CID 56567588
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide
CID 56562791
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-morpholin-4-ylethyl)-4-oxobutanamide
CID 20899600

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide (CID 56567352) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide is CN1CCN(Cc2ccc(NC(=O)CCC(=O)N3CCSc4ccccc43)cc2)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide?
The InChIKey is KVUVHHRGNYQREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-26-12-14-27(15-13-26)18-19-6-8-20(9-7-19)25-23(29)10-11-24(30)28-16-17-31-22-5-3-2-4-21(22)28/h2-9H,10-18H2,1H3,(H,25,29).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide has a molecular weight of 438.60 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide is sourced from PubChem (CID 56567352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).