4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide

C12H13ClN4O2S — CID 115295047

IUPAC4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide
SMILESNC1(C(=O)Nc2c(Cl)ccc3nsnc23)CCOCC1
InChIInChI=1S/C12H13ClN4O2S/c13-7-1-2-8-10(17-20-16-8)9(7)15-11(18)12(14)3-5-19-6-4-12/h1-2H,3-6,14H2,(H,15,18)
InChIKeyXKNPVOJDPCZWRP-UHFFFAOYSA-N
MW312.78 g/mol
LogP1.79
Rot. Bonds2

About 4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide

4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide (PubChem CID 115295047) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide
PubChem CID115295047
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide
SMILESNC1(C(=O)Nc2c(Cl)ccc3nsnc23)CCOCC1
InChIInChI=1S/C12H13ClN4O2S/c13-7-1-2-8-10(17-20-16-8)9(7)15-11(18)12(14)3-5-19-6-4-12/h1-2H,3-6,14H2,(H,15,18)
InChIKeyXKNPVOJDPCZWRP-UHFFFAOYSA-N
XLogP1.79
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide?
The IUPAC name of 4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide (CID 115295047) is 4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide is NC1(C(=O)Nc2c(Cl)ccc3nsnc23)CCOCC1.
What is the InChIKey of 4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide?
The InChIKey is XKNPVOJDPCZWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c13-7-1-2-8-10(17-20-16-8)9(7)15-11(18)12(14)3-5-19-6-4-12/h1-2H,3-6,14H2,(H,15,18).
What are the key properties of 4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide?
4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide has a molecular weight of 312.78 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)oxane-4-carboxamide is sourced from PubChem (CID 115295047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).