2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid

C15H18F3N3O3S — CID 2815616

IUPAC2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H18F3N3O3S/c16-15(17,18)11-2-3-12(19-8-11)20-4-1-5-21(7-6-20)13(22)9-25-10-14(23)24/h2-3,8H,1,4-7,9-10H2,(H,23,24)
InChIKeySUQZYBOGKWUFKQ-UHFFFAOYSA-N
MW377.39 g/mol
LogP1.96
Rot. Bonds5

About 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid

2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid (PubChem CID 2815616) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid
PubChem CID2815616
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Name2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H18F3N3O3S/c16-15(17,18)11-2-3-12(19-8-11)20-4-1-5-21(7-6-20)13(22)9-25-10-14(23)24/h2-3,8H,1,4-7,9-10H2,(H,23,24)
InChIKeySUQZYBOGKWUFKQ-UHFFFAOYSA-N
XLogP1.96
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Oxo-4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}butanoic acid
CID 2741588
2-{[2-Oxo-2-(2-pyridylamino)ethyl]thio}acetic acid
CID 2825947
2-[2-Oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid
CID 2815617
2-[[4-[5-(Trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 16373899
2-[4-[5-(Trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 17486693
(E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enoic acid
CID 5703635
2-[2-Oxo-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]ethyl]sulfanylacetic acid
CID 2811242
2-[2-Oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylacetic acid
CID 2814316
(E)-4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoic acid
CID 5712257
2-[4-(2-Methylsulfanylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 53509602
3-(4-(5-(Trifluoromethyl)pyridin-2-yl)piperazine-1-carbonyl)-1,4-thiazepan-5-one
CID 71798108
2-ethyl-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)butan-1-one
CID 97520909

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid (CID 2815616) is 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid?
The InChIKey is SUQZYBOGKWUFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c16-15(17,18)11-2-3-12(19-8-11)20-4-1-5-21(7-6-20)13(22)9-25-10-14(23)24/h2-3,8H,1,4-7,9-10H2,(H,23,24).
What are the key properties of 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid has a molecular weight of 377.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid is sourced from PubChem (CID 2815616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).