N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide

C15H8ClF2N5O3S — CID 54577529

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C15H8ClF2N5O3S/c1-6-13(27-23-22-6)14(24)21-12-5-19-9(4-20-12)7-2-10-11(3-8(7)16)26-15(17,18)25-10/h2-5H,1H3,(H,20,21,24)
InChIKeyUVFJVIMFXMIMJN-UHFFFAOYSA-N
MW411.78 g/mol
LogP3.53
Rot. Bonds3

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide (PubChem CID 54577529) has the molecular formula C15H8ClF2N5O3S and a molecular weight of 411.78 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide
PubChem CID54577529
Molecular FormulaC15H8ClF2N5O3S
Molecular Weight411.78 g/mol
Exact Mass411.00
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C15H8ClF2N5O3S/c1-6-13(27-23-22-6)14(24)21-12-5-19-9(4-20-12)7-2-10-11(3-8(7)16)26-15(17,18)25-10/h2-5H,1H3,(H,20,21,24)
InChIKeyUVFJVIMFXMIMJN-UHFFFAOYSA-N
XLogP3.53
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.78
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide (CID 54577529) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is UVFJVIMFXMIMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF2N5O3S/c1-6-13(27-23-22-6)14(24)21-12-5-19-9(4-20-12)7-2-10-11(3-8(7)16)26-15(17,18)25-10/h2-5H,1H3,(H,20,21,24).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 411.78 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 54577529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).