N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide

C25H23N3O2S — CID 39777158

IUPACN-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H23N3O2S/c29-23(11-6-16-26-25(30)19-7-2-1-3-8-19)27-20-14-12-18(13-15-20)17-24-28-21-9-4-5-10-22(21)31-24/h1-5,7-10,12-15H,6,11,16-17H2,(H,26,30)(H,27,29)
InChIKeyIDEWAFGTRAIHFX-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.04
Rot. Bonds8

About N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide

N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide (PubChem CID 39777158) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
PubChem CID39777158
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H23N3O2S/c29-23(11-6-16-26-25(30)19-7-2-1-3-8-19)27-20-14-12-18(13-15-20)17-24-28-21-9-4-5-10-22(21)31-24/h1-5,7-10,12-15H,6,11,16-17H2,(H,26,30)(H,27,29)
InChIKeyIDEWAFGTRAIHFX-UHFFFAOYSA-N
XLogP5.04
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide
CID 36556620
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 171835845
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
CID 119252157
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-chlorobenzamide
CID 54857994
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide
CID 8699402
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 60527045
4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 34544923
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 86577333

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide?
The IUPAC name of N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide (CID 39777158) is N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide.
What is the SMILES notation for N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide?
The canonical SMILES for N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide is O=C(CCCNC(=O)c1ccccc1)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide?
The InChIKey is IDEWAFGTRAIHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c29-23(11-6-16-26-25(30)19-7-2-1-3-8-19)27-20-14-12-18(13-15-20)17-24-28-21-9-4-5-10-22(21)31-24/h1-5,7-10,12-15H,6,11,16-17H2,(H,26,30)(H,27,29).
What are the key properties of N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide?
N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide has a molecular weight of 429.55 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide is sourced from PubChem (CID 39777158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).