N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide

C21H21N3O2S — CID 51143327

IUPACN-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
SMILESO=C(NCCC(=O)N1CCCC1c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H21N3O2S/c25-19(12-13-22-20(26)15-7-2-1-3-8-15)24-14-6-10-17(24)21-23-16-9-4-5-11-18(16)27-21/h1-5,7-9,11,17H,6,10,12-14H2,(H,22,26)
InChIKeyJMSCVEQBLATLRU-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.78
Rot. Bonds5

About N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide

N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide (PubChem CID 51143327) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
PubChem CID51143327
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
SMILESO=C(NCCC(=O)N1CCCC1c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H21N3O2S/c25-19(12-13-22-20(26)15-7-2-1-3-8-15)24-14-6-10-17(24)21-23-16-9-4-5-11-18(16)27-21/h1-5,7-9,11,17H,6,10,12-14H2,(H,22,26)
InChIKeyJMSCVEQBLATLRU-UHFFFAOYSA-N
XLogP3.78
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
(E)-N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
CID 55616245
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-cycloheptyl-4-oxobutanamide
CID 28916671
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 51328959
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40815012
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione
CID 40987213
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 42904627
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 25482819
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide (CID 51143327) is N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide is O=C(NCCC(=O)N1CCCC1c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is JMSCVEQBLATLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-19(12-13-22-20(26)15-7-2-1-3-8-15)24-14-6-10-17(24)21-23-16-9-4-5-11-18(16)27-21/h1-5,7-9,11,17H,6,10,12-14H2,(H,22,26).
What are the key properties of N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide?
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 379.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 51143327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).