N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide

C22H21N3O3S — CID 171835845

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
SMILESO=C(CCCN1C(=O)CCC1=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H21N3O3S/c26-19(6-3-13-25-21(27)11-12-22(25)28)23-16-9-7-15(8-10-16)14-20-24-17-4-1-2-5-18(17)29-20/h1-2,4-5,7-10H,3,6,11-14H2,(H,23,26)
InChIKeyNJQLUBWGBHTPSC-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.75
Rot. Bonds7

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide (PubChem CID 171835845) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
PubChem CID171835845
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
SMILESO=C(CCCN1C(=O)CCC1=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H21N3O3S/c26-19(6-3-13-25-21(27)11-12-22(25)28)23-16-9-7-15(8-10-16)14-20-24-17-4-1-2-5-18(17)29-20/h1-2,4-5,7-10H,3,6,11-14H2,(H,23,26)
InChIKeyNJQLUBWGBHTPSC-UHFFFAOYSA-N
XLogP3.75
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868570
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 27701453
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide
CID 36556620
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 60527045
N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
CID 39777158
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
N-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 171835725
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
CID 119252157
N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 171835697
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 41203363
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 41203365
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide (CID 171835845) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide is O=C(CCCN1C(=O)CCC1=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide?
The InChIKey is NJQLUBWGBHTPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c26-19(6-3-13-25-21(27)11-12-22(25)28)23-16-9-7-15(8-10-16)14-20-24-17-4-1-2-5-18(17)29-20/h1-2,4-5,7-10H,3,6,11-14H2,(H,23,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide has a molecular weight of 407.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 171835845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).