tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate

C28H30BrF2N3O3S — CID 166346579

IUPACtert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCN(Cc2ccc(-c3cccc(Br)c3)s2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C28H30BrF2N3O3S/c1-28(2,3)37-27(36)32-25(22-9-7-20(30)16-23(22)31)26(35)34-13-11-33(12-14-34)17-21-8-10-24(38-21)18-5-4-6-19(29)15-18/h4-10,15-16,25H,11-14,17H2,1-3H3,(H,32,36)
InChIKeyZVZQAIYIEONQAM-UHFFFAOYSA-N
MW606.53 g/mol
LogP6.37
Rot. Bonds6

About tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate (PubChem CID 166346579) has the molecular formula C28H30BrF2N3O3S and a molecular weight of 606.53 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
PubChem CID166346579
Molecular FormulaC28H30BrF2N3O3S
Molecular Weight606.53 g/mol
Exact Mass605.12
IUPAC Nametert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCN(Cc2ccc(-c3cccc(Br)c3)s2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C28H30BrF2N3O3S/c1-28(2,3)37-27(36)32-25(22-9-7-20(30)16-23(22)31)26(35)34-13-11-33(12-14-34)17-21-8-10-24(38-21)18-5-4-6-19(29)15-18/h4-10,15-16,25H,11-14,17H2,1-3H3,(H,32,36)
InChIKeyZVZQAIYIEONQAM-UHFFFAOYSA-N
XLogP6.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703642
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
CID 58180376
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate
CID 125497588
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37399827
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 37399738
(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 37399745
(2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone
CID 55872742
tert-butyl N-[1-[(5-fluorothiophen-2-yl)methyl]piperidin-4-yl]carbamate
CID 50896527
3-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-4-chloro-N-methyl-N-propan-2-ylbenzamide
CID 166346297
4-[[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoacetyl]amino]-2-chloro-N,N-diethylbenzamide
CID 166346529
(3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 175527958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate (CID 166346579) is tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1CCN(Cc2ccc(-c3cccc(Br)c3)s2)CC1)c1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate?
The InChIKey is ZVZQAIYIEONQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrF2N3O3S/c1-28(2,3)37-27(36)32-25(22-9-7-20(30)16-23(22)31)26(35)34-13-11-33(12-14-34)17-21-8-10-24(38-21)18-5-4-6-19(29)15-18/h4-10,15-16,25H,11-14,17H2,1-3H3,(H,32,36).
What are the key properties of tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate has a molecular weight of 606.53 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[5-(3-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 166346579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).