3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide

C21H23N3OS — CID 17440094

IUPAC3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide
SMILESO=C(CCc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H23N3OS/c25-20(10-11-21-23-18-8-4-5-9-19(18)26-21)22-17-12-13-24(15-17)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,25)
InChIKeyRYCAPUIZQNMDFN-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.62
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide

3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide (PubChem CID 17440094) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide
PubChem CID17440094
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide
SMILESO=C(CCc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H23N3OS/c25-20(10-11-21-23-18-8-4-5-9-19(18)26-21)22-17-12-13-24(15-17)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,25)
InChIKeyRYCAPUIZQNMDFN-UHFFFAOYSA-N
XLogP3.62
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 8590097
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide
CID 55502240
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 163306556
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-phenylbutanamide
CID 51947538
N-(1-benzylpiperidin-3-yl)-3-phenylpropanamide
CID 42958724
N-[(3R)-1-benzylpyrrolidin-3-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 30824088
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9404918
3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide
CID 91922601
3-(1,3-benzoxazol-2-yl)-N-(1-benzylpiperidin-4-yl)propanamide
CID 39754999
N-(1-benzylpyrrolidin-3-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18156427

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide (CID 17440094) is 3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide is O=C(CCc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide?
The InChIKey is RYCAPUIZQNMDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c25-20(10-11-21-23-18-8-4-5-9-19(18)26-21)22-17-12-13-24(15-17)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,25).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide?
3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide has a molecular weight of 365.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide is sourced from PubChem (CID 17440094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).