N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide

C28H25N3O2S2 — CID 3767308

IUPACN-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(NC(C(=O)N1CCCCC1)=C(Sc1nc2ccccc2s1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25N3O2S2/c32-26(21-14-6-2-7-15-21)30-24(27(33)31-18-10-3-11-19-31)25(20-12-4-1-5-13-20)35-28-29-22-16-8-9-17-23(22)34-28/h1-2,4-9,12-17H,3,10-11,18-19H2,(H,30,32)
InChIKeyNKMGDKLSQOBPEO-UHFFFAOYSA-N
MW499.66 g/mol
LogP6.20
Rot. Bonds6

About N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide

N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide (PubChem CID 3767308) has the molecular formula C28H25N3O2S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide
PubChem CID3767308
Molecular FormulaC28H25N3O2S2
Molecular Weight499.66 g/mol
Exact Mass499.14
IUPAC NameN-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(NC(C(=O)N1CCCCC1)=C(Sc1nc2ccccc2s1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25N3O2S2/c32-26(21-14-6-2-7-15-21)30-24(27(33)31-18-10-3-11-19-31)25(20-12-4-1-5-13-20)35-28-29-22-16-8-9-17-23(22)34-28/h1-2,4-9,12-17H,3,10-11,18-19H2,(H,30,32)
InChIKeyNKMGDKLSQOBPEO-UHFFFAOYSA-N
XLogP6.20
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6518543
N-[(Z)-1-(1,3-benzoxazol-2-ylsulfanyl)-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 1047012
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7696703
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3002807
N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3002797
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890942
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 112781150
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 8882198
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide (CID 3767308) is N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide is O=C(NC(C(=O)N1CCCCC1)=C(Sc1nc2ccccc2s1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The InChIKey is NKMGDKLSQOBPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S2/c32-26(21-14-6-2-7-15-21)30-24(27(33)31-18-10-3-11-19-31)25(20-12-4-1-5-13-20)35-28-29-22-16-8-9-17-23(22)34-28/h1-2,4-9,12-17H,3,10-11,18-19H2,(H,30,32).
What are the key properties of N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide has a molecular weight of 499.66 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3767308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).