2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid

C14H17F3N4O3S — CID 2810828

IUPAC2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H17F3N4O3S/c15-14(16,17)10-2-3-18-13(19-10)21-5-1-4-20(6-7-21)11(22)8-25-9-12(23)24/h2-3H,1,4-9H2,(H,23,24)
InChIKeySUCWPEPAYNPBKK-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.35
Rot. Bonds5

About 2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid

2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid (PubChem CID 2810828) has the molecular formula C14H17F3N4O3S and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid
PubChem CID2810828
Molecular FormulaC14H17F3N4O3S
Molecular Weight378.38 g/mol
Exact Mass378.10
IUPAC Name2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H17F3N4O3S/c15-14(16,17)10-2-3-18-13(19-10)21-5-1-4-20(6-7-21)11(22)8-25-9-12(23)24/h2-3H,1,4-9H2,(H,23,24)
InChIKeySUCWPEPAYNPBKK-UHFFFAOYSA-N
XLogP1.35
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid 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 2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid (CID 2810828) is 2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid?
The InChIKey is SUCWPEPAYNPBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3S/c15-14(16,17)10-2-3-18-13(19-10)21-5-1-4-20(6-7-21)11(22)8-25-9-12(23)24/h2-3H,1,4-9H2,(H,23,24).
What are the key properties of 2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid has a molecular weight of 378.38 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid is sourced from PubChem (CID 2810828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).