1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C17H15N5O2S3 — CID 17494651

IUPAC1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESO=S(=O)(c1ccc(Sc2nnc3sc4ccccc4n23)nc1)N1CCCC1
InChIInChI=1S/C17H15N5O2S3/c23-27(24,21-9-3-4-10-21)12-7-8-15(18-11-12)26-17-20-19-16-22(17)13-5-1-2-6-14(13)25-16/h1-2,5-8,11H,3-4,9-10H2
InChIKeyJAICQKMKHRSLAZ-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.27
Rot. Bonds4

About 1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 17494651) has the molecular formula C17H15N5O2S3 and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID17494651
Molecular FormulaC17H15N5O2S3
Molecular Weight417.54 g/mol
Exact Mass417.04
IUPAC Name1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESO=S(=O)(c1ccc(Sc2nnc3sc4ccccc4n23)nc1)N1CCCC1
InChIInChI=1S/C17H15N5O2S3/c23-27(24,21-9-3-4-10-21)12-7-8-15(18-11-12)26-17-20-19-16-22(17)13-5-1-2-6-14(13)25-16/h1-2,5-8,11H,3-4,9-10H2
InChIKeyJAICQKMKHRSLAZ-UHFFFAOYSA-N
XLogP3.27
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole with MolForge

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Related Compounds

2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 32681682
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
2-(9H-fluoren-9-ylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine
CID 7594099
1-methyl-4-[(6-phenylsulfanyl-3-pyridinyl)sulfonyl]piperazine
CID 17480565
N-phenyl-4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 38969728
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 41061664
4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 36641371
1-(4-methylpyrimidin-2-yl)sulfanyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 86813123
N-carbamoyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7561697
(2S)-N,N-dimethyl-2-phenyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7602936
N-[(2R)-butan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779648
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7594028

Frequently Asked Questions

What is the IUPAC name of 1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 17494651) is 1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is O=S(=O)(c1ccc(Sc2nnc3sc4ccccc4n23)nc1)N1CCCC1.
What is the InChIKey of 1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is JAICQKMKHRSLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S3/c23-27(24,21-9-3-4-10-21)12-7-8-15(18-11-12)26-17-20-19-16-22(17)13-5-1-2-6-14(13)25-16/h1-2,5-8,11H,3-4,9-10H2.
What are the key properties of 1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 417.54 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 17494651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).