1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

C20H21N3O2S — CID 47055497

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O2S/c1-25-15-10-8-14(9-11-15)21-20(24)17-6-4-12-23(17)13-19-22-16-5-2-3-7-18(16)26-19/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,21,24)
InChIKeyPRCSQHXHJRMEOD-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.91
Rot. Bonds5

About 1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 47055497) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID47055497
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O2S/c1-25-15-10-8-14(9-11-15)21-20(24)17-6-4-12-23(17)13-19-22-16-5-2-3-7-18(16)26-19/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,21,24)
InChIKeyPRCSQHXHJRMEOD-UHFFFAOYSA-N
XLogP3.91
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 94447591
1-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 43815632
1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 104631136
(2S)-N-(4-methoxyphenyl)-1-[[(2S,5S)-5-methyloxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 100692030
(2S)-N-(4-methoxyphenyl)-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 51964562
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55852788
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42117230
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758778
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827643
(3R)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide
CID 34548047

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (CID 47055497) is 1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is PRCSQHXHJRMEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-25-15-10-8-14(9-11-15)21-20(24)17-6-4-12-23(17)13-19-22-16-5-2-3-7-18(16)26-19/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,21,24).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 47055497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).