N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide

C22H23N3O3S — CID 92582820

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
SMILESC[C@H](NC(=O)c1cccc(OCCN2CCCC2=O)c1)c1nc2ccccc2s1
InChIInChI=1S/C22H23N3O3S/c1-15(22-24-18-8-2-3-9-19(18)29-22)23-21(27)16-6-4-7-17(14-16)28-13-12-25-11-5-10-20(25)26/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyQSAWLVMAYWAVBO-HNNXBMFYSA-N
MW409.51 g/mol
LogP3.79
Rot. Bonds7

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide (PubChem CID 92582820) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
PubChem CID92582820
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
SMILESC[C@H](NC(=O)c1cccc(OCCN2CCCC2=O)c1)c1nc2ccccc2s1
InChIInChI=1S/C22H23N3O3S/c1-15(22-24-18-8-2-3-9-19(18)29-22)23-21(27)16-6-4-7-17(14-16)28-13-12-25-11-5-10-20(25)26/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyQSAWLVMAYWAVBO-HNNXBMFYSA-N
XLogP3.79
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-methylcyclobutyl)-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
CID 46969344
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9469630
3-methoxy-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]benzamide
CID 94198349
(3R)-N-methyl-1-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 125003814
2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
CID 117090279
1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94686427
3-(2-phenoxyethoxy)-N-(1-phenylethyl)benzamide
CID 4954951
1-(2-naphthalen-2-yloxyethyl)pyrrolidin-2-one
CID 82132102
N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 51966657
1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110151535
3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)ethyl]benzamide
CID 126834608

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide (CID 92582820) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide is C[C@H](NC(=O)c1cccc(OCCN2CCCC2=O)c1)c1nc2ccccc2s1.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
The InChIKey is QSAWLVMAYWAVBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15(22-24-18-8-2-3-9-19(18)29-22)23-21(27)16-6-4-7-17(14-16)28-13-12-25-11-5-10-20(25)26/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide has a molecular weight of 409.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide is sourced from PubChem (CID 92582820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).