5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide

C20H20FN7O3S2 — CID 18004975

IUPAC5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cnc(-c4nncs4)cn3)CC2)c2cc(F)ccc21
InChIInChI=1S/C20H20FN7O3S2/c1-33(30,31)28-11-20(14-8-13(21)2-3-16(14)28)4-6-27(7-5-20)19(29)25-17-10-22-15(9-23-17)18-26-24-12-32-18/h2-3,8-10,12H,4-7,11H2,1H3,(H,23,25,29)
InChIKeyPRNLHRLHGFTCDV-UHFFFAOYSA-N
MW489.56 g/mol
LogP2.48
Rot. Bonds3

About 5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide

5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide (PubChem CID 18004975) has the molecular formula C20H20FN7O3S2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
PubChem CID18004975
Molecular FormulaC20H20FN7O3S2
Molecular Weight489.56 g/mol
Exact Mass489.11
IUPAC Name5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cnc(-c4nncs4)cn3)CC2)c2cc(F)ccc21
InChIInChI=1S/C20H20FN7O3S2/c1-33(30,31)28-11-20(14-8-13(21)2-3-16(14)28)4-6-27(7-5-20)19(29)25-17-10-22-15(9-23-17)18-26-24-12-32-18/h2-3,8-10,12H,4-7,11H2,1H3,(H,23,25,29)
InChIKeyPRNLHRLHGFTCDV-UHFFFAOYSA-N
XLogP2.48
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The IUPAC name of 5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide (CID 18004975) is 5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide is CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cnc(-c4nncs4)cn3)CC2)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The InChIKey is PRNLHRLHGFTCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O3S2/c1-33(30,31)28-11-20(14-8-13(21)2-3-16(14)28)4-6-27(7-5-20)19(29)25-17-10-22-15(9-23-17)18-26-24-12-32-18/h2-3,8-10,12H,4-7,11H2,1H3,(H,23,25,29).
What are the key properties of 5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methylsulfonyl-N-[5-(1,3,4-thiadiazol-2-yl)pyrazin-2-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 18004975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).