4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide

C22H28N4O4S — CID 56564227

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCCCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C22H28N4O4S/c27-18(8-9-19(28)25-14-15-31-17-7-2-1-6-16(17)25)23-12-5-13-26-20(29)22(24-21(26)30)10-3-4-11-22/h1-2,6-7H,3-5,8-15H2,(H,23,27)(H,24,30)
InChIKeyCFUYMLIPBQUYNS-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.28
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide (PubChem CID 56564227) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide
PubChem CID56564227
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCCCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C22H28N4O4S/c27-18(8-9-19(28)25-14-15-31-17-7-2-1-6-16(17)25)23-12-5-13-26-20(29)22(24-21(26)30)10-3-4-11-22/h1-2,6-7H,3-5,8-15H2,(H,23,27)(H,24,30)
InChIKeyCFUYMLIPBQUYNS-UHFFFAOYSA-N
XLogP2.28
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30972023
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide
CID 20899604
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-morpholin-4-ylethyl)-4-oxobutanamide
CID 20899600
N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899609
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(1-phenylethoxy)propyl]butanamide
CID 56559616
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56565628
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 56563083
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 38448455
3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide
CID 41491133
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
methyl N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]carbamate
CID 56565255

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide (CID 56564227) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide is O=C(CCC(=O)N1CCSc2ccccc21)NCCCN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide?
The InChIKey is CFUYMLIPBQUYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c27-18(8-9-19(28)25-14-15-31-17-7-2-1-6-16(17)25)23-12-5-13-26-20(29)22(24-21(26)30)10-3-4-11-22/h1-2,6-7H,3-5,8-15H2,(H,23,27)(H,24,30).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide has a molecular weight of 444.56 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 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-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide is sourced from PubChem (CID 56564227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).