tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate

C16H24FN3O3S — CID 140869980

IUPACtert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=[S@@](C)(=O)c1c(F)cccc1N1CCNCC1
InChIInChI=1S/C16H24FN3O3S/c1-16(2,3)23-15(21)19-24(4,22)14-12(17)6-5-7-13(14)20-10-8-18-9-11-20/h5-7,18H,8-11H2,1-4H3/t24-/m0/s1
InChIKeyBKBNBAISDQSACK-DEOSSOPVSA-N
MW357.45 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 140869980) has the molecular formula C16H24FN3O3S and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID140869980
Molecular FormulaC16H24FN3O3S
Molecular Weight357.45 g/mol
Exact Mass357.15
IUPAC Nametert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=[S@@](C)(=O)c1c(F)cccc1N1CCNCC1
InChIInChI=1S/C16H24FN3O3S/c1-16(2,3)23-15(21)19-24(4,22)14-12(17)6-5-7-13(14)20-10-8-18-9-11-20/h5-7,18H,8-11H2,1-4H3/t24-/m0/s1
InChIKeyBKBNBAISDQSACK-DEOSSOPVSA-N
XLogP2.63
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate (CID 140869980) is tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=[S@@](C)(=O)c1c(F)cccc1N1CCNCC1.
What is the InChIKey of tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is BKBNBAISDQSACK-DEOSSOPVSA-N. The full InChI is InChI=1S/C16H24FN3O3S/c1-16(2,3)23-15(21)19-24(4,22)14-12(17)6-5-7-13(14)20-10-8-18-9-11-20/h5-7,18H,8-11H2,1-4H3/t24-/m0/s1.
What are the key properties of tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 357.45 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 140869980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).