N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide

C16H14FN3O3S2 — CID 52506312

IUPACN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
SMILESCc1noc2ncc(S(=O)(=O)N[C@@H]3CCSc4ccc(F)cc43)cc12
InChIInChI=1S/C16H14FN3O3S2/c1-9-12-7-11(8-18-16(12)23-19-9)25(21,22)20-14-4-5-24-15-3-2-10(17)6-13(14)15/h2-3,6-8,14,20H,4-5H2,1H3/t14-/m1/s1
InChIKeyGEPRFTSSERTNFH-CQSZACIVSA-N
MW379.44 g/mol
LogP3.19
Rot. Bonds3

About N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide

N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide (PubChem CID 52506312) has the molecular formula C16H14FN3O3S2 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
PubChem CID52506312
Molecular FormulaC16H14FN3O3S2
Molecular Weight379.44 g/mol
Exact Mass379.05
IUPAC NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
SMILESCc1noc2ncc(S(=O)(=O)N[C@@H]3CCSc4ccc(F)cc43)cc12
InChIInChI=1S/C16H14FN3O3S2/c1-9-12-7-11(8-18-16(12)23-19-9)25(21,22)20-14-4-5-24-15-3-2-10(17)6-13(14)15/h2-3,6-8,14,20H,4-5H2,1H3/t14-/m1/s1
InChIKeyGEPRFTSSERTNFH-CQSZACIVSA-N
XLogP3.19
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide?
The IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide (CID 52506312) is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide.
What is the SMILES notation for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide?
The canonical SMILES for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide is Cc1noc2ncc(S(=O)(=O)N[C@@H]3CCSc4ccc(F)cc43)cc12.
What is the InChIKey of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide?
The InChIKey is GEPRFTSSERTNFH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14FN3O3S2/c1-9-12-7-11(8-18-16(12)23-19-9)25(21,22)20-14-4-5-24-15-3-2-10(17)6-13(14)15/h2-3,6-8,14,20H,4-5H2,1H3/t14-/m1/s1.
What are the key properties of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide?
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide has a molecular weight of 379.44 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide is sourced from PubChem (CID 52506312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).