[(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate

C16H18BrN3O2S — CID 152553790

IUPAC[(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate
SMILESCC(C)(C)[C@@]1(OC(N)=O)CCc2c(-c3nc(Br)ns3)cccc21
InChIInChI=1S/C16H18BrN3O2S/c1-15(2,3)16(22-14(18)21)8-7-9-10(5-4-6-11(9)16)12-19-13(17)20-23-12/h4-6H,7-8H2,1-3H3,(H2,18,21)/t16-/m1/s1
InChIKeyYOAPMURDGFAJIF-MRXNPFEDSA-N
MW396.31 g/mol
LogP4.25
Rot. Bonds2

About [(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate

[(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate (PubChem CID 152553790) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is [(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate.

Molecular Properties

Compound Name[(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate
PubChem CID152553790
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name[(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate
SMILESCC(C)(C)[C@@]1(OC(N)=O)CCc2c(-c3nc(Br)ns3)cccc21
InChIInChI=1S/C16H18BrN3O2S/c1-15(2,3)16(22-14(18)21)8-7-9-10(5-4-6-11(9)16)12-19-13(17)20-23-12/h4-6H,7-8H2,1-3H3,(H2,18,21)/t16-/m1/s1
InChIKeyYOAPMURDGFAJIF-MRXNPFEDSA-N
XLogP4.25
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate?
The IUPAC name of [(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate (CID 152553790) is [(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate.
What is the SMILES notation for [(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate?
The canonical SMILES for [(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate is CC(C)(C)[C@@]1(OC(N)=O)CCc2c(-c3nc(Br)ns3)cccc21.
What is the InChIKey of [(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate?
The InChIKey is YOAPMURDGFAJIF-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c1-15(2,3)16(22-14(18)21)8-7-9-10(5-4-6-11(9)16)12-19-13(17)20-23-12/h4-6H,7-8H2,1-3H3,(H2,18,21)/t16-/m1/s1.
What are the key properties of [(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate?
[(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate has a molecular weight of 396.31 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate is sourced from PubChem (CID 152553790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).