tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate

C23H27F3N4O5S — CID 76782378

IUPACtert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2C=C2SC(=O)NC2=O)CC1
InChIInChI=1S/C23H27F3N4O5S/c1-22(2,3)35-20(33)27-7-6-18(31)30-10-8-29(9-11-30)16-5-4-15(23(24,25)26)12-14(16)13-17-19(32)28-21(34)36-17/h4-5,12-13H,6-11H2,1-3H3,(H,27,33)(H,28,32,34)
InChIKeyKUONKQZCUHUYBP-UHFFFAOYSA-N
MW528.55 g/mol
LogP3.59
Rot. Bonds5

About tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate (PubChem CID 76782378) has the molecular formula C23H27F3N4O5S and a molecular weight of 528.55 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate
PubChem CID76782378
Molecular FormulaC23H27F3N4O5S
Molecular Weight528.55 g/mol
Exact Mass528.17
IUPAC Nametert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2C=C2SC(=O)NC2=O)CC1
InChIInChI=1S/C23H27F3N4O5S/c1-22(2,3)35-20(33)27-7-6-18(31)30-10-8-29(9-11-30)16-5-4-15(23(24,25)26)12-14(16)13-17-19(32)28-21(34)36-17/h4-5,12-13H,6-11H2,1-3H3,(H,27,33)(H,28,32,34)
InChIKeyKUONKQZCUHUYBP-UHFFFAOYSA-N
XLogP3.59
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate (CID 76782378) is tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2C=C2SC(=O)NC2=O)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is KUONKQZCUHUYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O5S/c1-22(2,3)35-20(33)27-7-6-18(31)30-10-8-29(9-11-30)16-5-4-15(23(24,25)26)12-14(16)13-17-19(32)28-21(34)36-17/h4-5,12-13H,6-11H2,1-3H3,(H,27,33)(H,28,32,34).
What are the key properties of tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 528.55 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 76782378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).