N-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide

C21H18N4O2S — CID 91955809

IUPACN-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1CCC(=O)N1Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H18N4O2S/c26-19-10-9-17(20(27)24-21-23-16-7-3-4-8-18(16)28-21)25(19)12-13-11-22-15-6-2-1-5-14(13)15/h1-8,11,17,22H,9-10,12H2,(H,23,24,27)
InChIKeyZAIUSRZLWMSEJE-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.91
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 91955809) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID91955809
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1CCC(=O)N1Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H18N4O2S/c26-19-10-9-17(20(27)24-21-23-16-7-3-4-8-18(16)28-21)25(19)12-13-11-22-15-6-2-1-5-14(13)15/h1-8,11,17,22H,9-10,12H2,(H,23,24,27)
InChIKeyZAIUSRZLWMSEJE-UHFFFAOYSA-N
XLogP3.91
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-indol-3-ylmethyl)-5-oxo-N-pyridin-2-ylpyrrolidine-2-carboxamide
CID 91955710
N-butyl-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 91955745
1-(1H-indol-3-ylmethyl)-5-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 91955666
1-(1H-indol-3-ylmethyl)-5-oxo-N-(2-prop-2-enoxyphenyl)pyrrolidine-2-carboxamide
CID 91955679
1-(1H-indol-3-ylmethyl)-5-oxo-N-[2-(1-phenylpropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 91955616
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 91955545
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 91955560
1-(1H-indol-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 91955823
1-(1H-indol-3-ylmethyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-2-carboxamide
CID 91955773
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 91955596
(3S)-N-(1,3-benzothiazol-2-yl)-4-benzyl-5-oxomorpholine-3-carboxamide
CID 95368623
1-(1H-indol-3-ylmethyl)-5-oxo-N-[(1-phenylcyclohexyl)methyl]pyrrolidine-2-carboxamide
CID 91955683

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide (CID 91955809) is N-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide is O=C(Nc1nc2ccccc2s1)C1CCC(=O)N1Cc1c[nH]c2ccccc12.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is ZAIUSRZLWMSEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-19-10-9-17(20(27)24-21-23-16-7-3-4-8-18(16)28-21)25(19)12-13-11-22-15-6-2-1-5-14(13)15/h1-8,11,17,22H,9-10,12H2,(H,23,24,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 91955809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).