2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole

C17H17N3O2S3 — CID 32681682

IUPAC2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
SMILESO=S(=O)(c1ccc(Sc2nc3ccccc3s2)nc1)N1CCCCC1
InChIInChI=1S/C17H17N3O2S3/c21-25(22,20-10-4-1-5-11-20)13-8-9-16(18-12-13)24-17-19-14-6-2-3-7-15(14)23-17/h2-3,6-9,12H,1,4-5,10-11H2
InChIKeyBYZMPPWAGCFUPT-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.02
Rot. Bonds4

About 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole

2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole (PubChem CID 32681682) has the molecular formula C17H17N3O2S3 and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
PubChem CID32681682
Molecular FormulaC17H17N3O2S3
Molecular Weight391.54 g/mol
Exact Mass391.05
IUPAC Name2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
SMILESO=S(=O)(c1ccc(Sc2nc3ccccc3s2)nc1)N1CCCCC1
InChIInChI=1S/C17H17N3O2S3/c21-25(22,20-10-4-1-5-11-20)13-8-9-16(18-12-13)24-17-19-14-6-2-3-7-15(14)23-17/h2-3,6-9,12H,1,4-5,10-11H2
InChIKeyBYZMPPWAGCFUPT-UHFFFAOYSA-N
XLogP4.02
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole (CID 32681682) is 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole is O=S(=O)(c1ccc(Sc2nc3ccccc3s2)nc1)N1CCCCC1.
What is the InChIKey of 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole?
The InChIKey is BYZMPPWAGCFUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S3/c21-25(22,20-10-4-1-5-11-20)13-8-9-16(18-12-13)24-17-19-14-6-2-3-7-15(14)23-17/h2-3,6-9,12H,1,4-5,10-11H2.
What are the key properties of 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole?
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole has a molecular weight of 391.54 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 32681682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).