N-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide

C25H25N3O3S2 — CID 46492982

IUPACN-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide
SMILESCc1nc2c(cc(OCC(=O)N3CCC(C(=O)NCc4ccccc4)CC3)c3ccsc32)s1
InChIInChI=1S/C25H25N3O3S2/c1-16-27-23-21(33-16)13-20(19-9-12-32-24(19)23)31-15-22(29)28-10-7-18(8-11-28)25(30)26-14-17-5-3-2-4-6-17/h2-6,9,12-13,18H,7-8,10-11,14-15H2,1H3,(H,26,30)
InChIKeyQRWONWFVGWNCMF-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.75
Rot. Bonds6

About N-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide

N-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide (PubChem CID 46492982) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide
PubChem CID46492982
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC NameN-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide
SMILESCc1nc2c(cc(OCC(=O)N3CCC(C(=O)NCc4ccccc4)CC3)c3ccsc32)s1
InChIInChI=1S/C25H25N3O3S2/c1-16-27-23-21(33-16)13-20(19-9-12-32-24(19)23)31-15-22(29)28-10-7-18(8-11-28)25(30)26-14-17-5-3-2-4-6-17/h2-6,9,12-13,18H,7-8,10-11,14-15H2,1H3,(H,26,30)
InChIKeyQRWONWFVGWNCMF-UHFFFAOYSA-N
XLogP4.75
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxypropyl)-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide
CID 55954715
1-(4-acetylpiperazin-1-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethanone
CID 51172564
N-benzyl-1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-4-carboxamide
CID 26456516
N-(3-methoxypropyl)-2-[4-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperazin-1-yl]acetamide
CID 55694016
6-methyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-3-carboxamide
CID 60514412
N-(2-methoxy-2-phenylethyl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
CID 60543734
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
CID 55951870
N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 38063205
methyl 2-[(2-methoxy-2-oxoethyl)-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetate
CID 56580860
N-benzyl-1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxamide
CID 27832067
N-benzyl-1-[2-(4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 26456587
[(3R)-2-oxooxolan-3-yl] 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetate
CID 94103957

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide (CID 46492982) is N-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide is Cc1nc2c(cc(OCC(=O)N3CCC(C(=O)NCc4ccccc4)CC3)c3ccsc32)s1.
What is the InChIKey of N-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide?
The InChIKey is QRWONWFVGWNCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-16-27-23-21(33-16)13-20(19-9-12-32-24(19)23)31-15-22(29)28-10-7-18(8-11-28)25(30)26-14-17-5-3-2-4-6-17/h2-6,9,12-13,18H,7-8,10-11,14-15H2,1H3,(H,26,30).
What are the key properties of N-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide?
N-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide has a molecular weight of 479.63 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxamide is sourced from PubChem (CID 46492982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).