2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole

C21H25N3S — CID 164938002

IUPAC2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole
SMILESCc1cccnc1C1CCN(CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H25N3S/c1-16-6-4-12-22-21(16)17-10-14-24(15-11-17)13-5-9-20-23-18-7-2-3-8-19(18)25-20/h2-4,6-8,12,17H,5,9-11,13-15H2,1H3
InChIKeyLHIGVMVGEPDNBQ-UHFFFAOYSA-N
MW351.52 g/mol
LogP4.81
Rot. Bonds5

About 2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole

2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole (PubChem CID 164938002) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is 2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole
PubChem CID164938002
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC Name2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole
SMILESCc1cccnc1C1CCN(CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H25N3S/c1-16-6-4-12-22-21(16)17-10-14-24(15-11-17)13-5-9-20-23-18-7-2-3-8-19(18)25-20/h2-4,6-8,12,17H,5,9-11,13-15H2,1H3
InChIKeyLHIGVMVGEPDNBQ-UHFFFAOYSA-N
XLogP4.81
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole (CID 164938002) is 2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole is Cc1cccnc1C1CCN(CCCc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole?
The InChIKey is LHIGVMVGEPDNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S/c1-16-6-4-12-22-21(16)17-10-14-24(15-11-17)13-5-9-20-23-18-7-2-3-8-19(18)25-20/h2-4,6-8,12,17H,5,9-11,13-15H2,1H3.
What are the key properties of 2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole?
2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole has a molecular weight of 351.52 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole is sourced from PubChem (CID 164938002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).