1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C26H30N4O2S — CID 108760829

IUPAC1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC1CCN(Cc2ccc3nc(NC(=O)C4CC(=O)N(Cc5ccccc5)C4)sc3c2)CC1
InChIInChI=1S/C26H30N4O2S/c1-18-9-11-29(12-10-18)15-20-7-8-22-23(13-20)33-26(27-22)28-25(32)21-14-24(31)30(17-21)16-19-5-3-2-4-6-19/h2-8,13,18,21H,9-12,14-17H2,1H3,(H,27,28,32)
InChIKeyGUZIZEZQKYLQBP-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.52
Rot. Bonds6

About 1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108760829) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108760829
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC1CCN(Cc2ccc3nc(NC(=O)C4CC(=O)N(Cc5ccccc5)C4)sc3c2)CC1
InChIInChI=1S/C26H30N4O2S/c1-18-9-11-29(12-10-18)15-20-7-8-22-23(13-20)33-26(27-22)28-25(32)21-14-24(31)30(17-21)16-19-5-3-2-4-6-19/h2-8,13,18,21H,9-12,14-17H2,1H3,(H,27,28,32)
InChIKeyGUZIZEZQKYLQBP-UHFFFAOYSA-N
XLogP4.52
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2089479
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-phenoxyacetamide
CID 108737893
N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 3536846
2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760775
1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42654592
2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108737927
5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 108760794
(3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2466486
3-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760784
1-benzyl-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 112794446
N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108767836

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 108760829) is 1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is CC1CCN(Cc2ccc3nc(NC(=O)C4CC(=O)N(Cc5ccccc5)C4)sc3c2)CC1.
What is the InChIKey of 1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GUZIZEZQKYLQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-18-9-11-29(12-10-18)15-20-7-8-22-23(13-20)33-26(27-22)28-25(32)21-14-24(31)30(17-21)16-19-5-3-2-4-6-19/h2-8,13,18,21H,9-12,14-17H2,1H3,(H,27,28,32).
What are the key properties of 1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108760829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).