(2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

C22H21N5OS — CID 121150005

IUPAC(2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCCc1nc2ccc(C(=O)N3CCC(n4cc(-c5ccccc5)nn4)C3)cc2s1
InChIInChI=1S/C22H21N5OS/c1-2-21-23-18-9-8-16(12-20(18)29-21)22(28)26-11-10-17(13-26)27-14-19(24-25-27)15-6-4-3-5-7-15/h3-9,12,14,17H,2,10-11,13H2,1H3
InChIKeyARGOEQCXFRVJBW-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.20
Rot. Bonds4

About (2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

(2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 121150005) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is (2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID121150005
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name(2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCCc1nc2ccc(C(=O)N3CCC(n4cc(-c5ccccc5)nn4)C3)cc2s1
InChIInChI=1S/C22H21N5OS/c1-2-21-23-18-9-8-16(12-20(18)29-21)22(28)26-11-10-17(13-26)27-14-19(24-25-27)15-6-4-3-5-7-15/h3-9,12,14,17H,2,10-11,13H2,1H3
InChIKeyARGOEQCXFRVJBW-UHFFFAOYSA-N
XLogP4.20
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

naphthalen-2-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150080
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150086
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 86264894
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 86264897
(3-phenylmethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150004
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-phenylmethanone
CID 99757505
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 121150019
(6-methoxy-3-pyridinyl)-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 99986952
3-(4-phenyltriazol-1-yl)-N-propylpyrrolidine-1-carboxamide
CID 121150133
(3-chlorophenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757574

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (CID 121150005) is (2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is CCc1nc2ccc(C(=O)N3CCC(n4cc(-c5ccccc5)nn4)C3)cc2s1.
What is the InChIKey of (2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ARGOEQCXFRVJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-2-21-23-18-9-8-16(12-20(18)29-21)22(28)26-11-10-17(13-26)27-14-19(24-25-27)15-6-4-3-5-7-15/h3-9,12,14,17H,2,10-11,13H2,1H3.
What are the key properties of (2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
(2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 403.51 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121150005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).