N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide

C24H23N3O4S — CID 56562888

IUPACN-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C24H23N3O4S/c28-22(11-12-23(29)27-13-15-32-21-6-2-1-4-19(21)27)25-16-17-7-9-18(10-8-17)26-24(30)20-5-3-14-31-20/h1-10,14H,11-13,15-16H2,(H,25,28)(H,26,30)
InChIKeyVEQZEUREVTXNOD-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.07
Rot. Bonds7

About N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 56562888) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID56562888
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C24H23N3O4S/c28-22(11-12-23(29)27-13-15-32-21-6-2-1-4-19(21)27)25-16-17-7-9-18(10-8-17)26-24(30)20-5-3-14-31-20/h1-10,14H,11-13,15-16H2,(H,25,28)(H,26,30)
InChIKeyVEQZEUREVTXNOD-UHFFFAOYSA-N
XLogP4.07
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]carbamate
CID 56565255
N-(2-amino-2-oxoethyl)-4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]benzamide
CID 56562773
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide
CID 56566771
N-[4-[(3-phenylpropanoylamino)methyl]phenyl]furan-2-carboxamide
CID 42017934
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-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 56564886
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 56567352
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
CID 56560525
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
N-[4-[[[2-(4-benzylpiperazin-1-yl)acetyl]amino]methyl]phenyl]furan-2-carboxamide
CID 32731119
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide
CID 56562120

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 56562888) is N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide is O=C(CCC(=O)N1CCSc2ccccc21)NCc1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is VEQZEUREVTXNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c28-22(11-12-23(29)27-13-15-32-21-6-2-1-4-19(21)27)25-16-17-7-9-18(10-8-17)26-24(30)20-5-3-14-31-20/h1-10,14H,11-13,15-16H2,(H,25,28)(H,26,30).
What are the key properties of N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 56562888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).