2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide

C22H25N3O2S — CID 78819021

IUPAC2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)C(C)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C22H25N3O2S/c1-15(21(26)23-14-16-8-3-5-11-19(16)27-2)25-13-7-10-18(25)22-24-17-9-4-6-12-20(17)28-22/h3-6,8-9,11-12,15,18H,7,10,13-14H2,1-2H3,(H,23,26)
InChIKeyAPMDPBJFGCFIIX-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.15
Rot. Bonds6

About 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 78819021) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID78819021
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)C(C)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C22H25N3O2S/c1-15(21(26)23-14-16-8-3-5-11-19(16)27-2)25-13-7-10-18(25)22-24-17-9-4-6-12-20(17)28-22/h3-6,8-9,11-12,15,18H,7,10,13-14H2,1-2H3,(H,23,26)
InChIKeyAPMDPBJFGCFIIX-UHFFFAOYSA-N
XLogP4.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 78819026
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 78819036
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 78835450
methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78788021
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide
CID 78819029
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9390698
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 9033622
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 78787992
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-phenylacetamide
CID 78835980
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 40753101
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9033277

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 78819021) is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)C(C)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is APMDPBJFGCFIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15(21(26)23-14-16-8-3-5-11-19(16)27-2)25-13-7-10-18(25)22-24-17-9-4-6-12-20(17)28-22/h3-6,8-9,11-12,15,18H,7,10,13-14H2,1-2H3,(H,23,26).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 395.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 78819021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).