1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone

C17H17N5OS — CID 119103974

IUPAC1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C17H17N5OS/c23-17(12-3-4-14-16(7-12)24-10-18-14)21-6-5-13(8-21)22-9-15(19-20-22)11-1-2-11/h3-4,7,9-11,13H,1-2,5-6,8H2
InChIKeyOUBKAWIWEFZHDJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.85
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone

1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 119103974) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID119103974
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C17H17N5OS/c23-17(12-3-4-14-16(7-12)24-10-18-14)21-6-5-13(8-21)22-9-15(19-20-22)11-1-2-11/h3-4,7,9-11,13H,1-2,5-6,8H2
InChIKeyOUBKAWIWEFZHDJ-UHFFFAOYSA-N
XLogP2.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121190446
1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone
CID 126947149
(4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121190591
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 121190511
N-[4-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 124892607
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 121190542
3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 146082322
(5-bromofuran-2-yl)-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 124761305
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(4-thiophen-2-yl-1,3-thiazol-2-yl)methanone
CID 121190680
(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
CID 81118458
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone (CID 119103974) is 1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc2ncsc2c1)N1CCC(n2cc(C3CC3)nn2)C1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is OUBKAWIWEFZHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c23-17(12-3-4-14-16(7-12)24-10-18-14)21-6-5-13(8-21)22-9-15(19-20-22)11-1-2-11/h3-4,7,9-11,13H,1-2,5-6,8H2.
What are the key properties of 1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 339.42 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119103974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).