2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole

C18H15ClN4O3S2 — CID 55766348

IUPAC2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C18H15ClN4O3S2/c19-12-4-5-15-14(10-12)20-18(26-15)11-6-8-23(9-7-11)28(24,25)16-3-1-2-13-17(16)22-27-21-13/h1-5,10-11H,6-9H2
InChIKeyTWGCVRGAILPOGK-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.05
Rot. Bonds3

About 2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole

2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole (PubChem CID 55766348) has the molecular formula C18H15ClN4O3S2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole
PubChem CID55766348
Molecular FormulaC18H15ClN4O3S2
Molecular Weight434.93 g/mol
Exact Mass434.03
IUPAC Name2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C18H15ClN4O3S2/c19-12-4-5-15-14(10-12)20-18(26-15)11-6-8-23(9-7-11)28(24,25)16-3-1-2-13-17(16)22-27-21-13/h1-5,10-11H,6-9H2
InChIKeyTWGCVRGAILPOGK-UHFFFAOYSA-N
XLogP4.05
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole?
The IUPAC name of 2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole (CID 55766348) is 2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole?
The canonical SMILES for 2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole is O=S(=O)(c1cccc2nsnc12)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole?
The InChIKey is TWGCVRGAILPOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S2/c19-12-4-5-15-14(10-12)20-18(26-15)11-6-8-23(9-7-11)28(24,25)16-3-1-2-13-17(16)22-27-21-13/h1-5,10-11H,6-9H2.
What are the key properties of 2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole?
2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole has a molecular weight of 434.93 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole is sourced from PubChem (CID 55766348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).