N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C15H21F3N4O3S — CID 139020013

IUPACN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCCN1CCCS1(=O)=O
InChIInChI=1S/C15H21F3N4O3S/c16-15(17,18)14-11-4-1-2-5-12(11)22(20-14)10-13(23)19-6-8-21-7-3-9-26(21,24)25/h1-10H2,(H,19,23)
InChIKeyUBCJQTGNSKZGEM-UHFFFAOYSA-N
MW394.42 g/mol
LogP0.93
Rot. Bonds5

About N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 139020013) has the molecular formula C15H21F3N4O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID139020013
Molecular FormulaC15H21F3N4O3S
Molecular Weight394.42 g/mol
Exact Mass394.13
IUPAC NameN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCCN1CCCS1(=O)=O
InChIInChI=1S/C15H21F3N4O3S/c16-15(17,18)14-11-4-1-2-5-12(11)22(20-14)10-13(23)19-6-8-21-7-3-9-26(21,24)25/h1-10H2,(H,19,23)
InChIKeyUBCJQTGNSKZGEM-UHFFFAOYSA-N
XLogP0.93
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 139020013) is N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCCN1CCCS1(=O)=O.
What is the InChIKey of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is UBCJQTGNSKZGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3S/c16-15(17,18)14-11-4-1-2-5-12(11)22(20-14)10-13(23)19-6-8-21-7-3-9-26(21,24)25/h1-10H2,(H,19,23).
What are the key properties of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 394.42 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 139020013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).