N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide

C19H19N3OS — CID 73168222

IUPACN-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCC1CCCN1c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C19H19N3OS/c23-18(19-21-16-10-4-5-11-17(16)24-19)20-13-15-9-6-12-22(15)14-7-2-1-3-8-14/h1-5,7-8,10-11,15H,6,9,12-13H2,(H,20,23)
InChIKeyYQQXLICQXKFRPD-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.70
Rot. Bonds4

About N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide

N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 73168222) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide
PubChem CID73168222
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC NameN-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCC1CCCN1c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C19H19N3OS/c23-18(19-21-16-10-4-5-11-17(16)24-19)20-13-15-9-6-12-22(15)14-7-2-1-3-8-14/h1-5,7-8,10-11,15H,6,9,12-13H2,(H,20,23)
InChIKeyYQQXLICQXKFRPD-UHFFFAOYSA-N
XLogP3.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(6-oxo-1H-pyridazin-3-yl)piperidin-2-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 126930312
1-methyl-3-phenyl-N-[(1-phenylpyrrolidin-2-yl)methyl]pyrazole-5-carboxamide
CID 90619862
2-bromo-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
CID 73168268
N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzothiazole-2-carboxamide
CID 74552021
2-methylsulfanyl-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
CID 90619767
2-cyclopentyl-N-[(1-phenylpyrrolidin-2-yl)methyl]acetamide
CID 90619739
N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide
CID 99903438
2-naphthalen-1-yl-N-[(1-phenylpyrrolidin-2-yl)methyl]acetamide
CID 90619918
2-ethylsulfanyl-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
CID 90619780
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 122161792
N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 71786717
N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-2-(trifluoromethyl)benzamide
CID 99883062

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide (CID 73168222) is N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide is O=C(NCC1CCCN1c1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is YQQXLICQXKFRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c23-18(19-21-16-10-4-5-11-17(16)24-19)20-13-15-9-6-12-22(15)14-7-2-1-3-8-14/h1-5,7-8,10-11,15H,6,9,12-13H2,(H,20,23).
What are the key properties of N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide?
N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenylpyrrolidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 73168222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).